HMDB0069507 RDKit 3D TG(i-24:0/19:0/a-21:0)[rac] 203202 0 0 0 0 0 0 0 0999 V2000 -0.1256 -2.4819 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 -1.6935 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -0.5835 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 0.4520 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 1.0603 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 2.1741 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 3.2852 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 4.5221 -1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 5.4948 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 6.8046 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 7.7298 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0862 7.0803 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 7.9082 -1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5497 7.0515 -2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6047 6.6751 -3.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7539 5.6521 -3.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9105 5.2149 -4.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8682 4.0611 -5.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3349 2.8291 -4.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2082 2.9202 -3.9307 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9263 1.5929 -4.4817 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2381 0.4867 -3.8118 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1915 -0.2696 -2.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8244 0.5514 -1.9968 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1523 1.0705 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9066 0.7587 -0.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6587 1.9355 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9856 1.7136 1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2293 0.3418 1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7193 -0.0337 3.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3081 -0.1244 3.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3731 1.0075 3.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0274 0.4274 4.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9308 1.4287 4.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 0.7546 4.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 1.6511 4.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 0.8964 5.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 1.7054 4.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 0.8884 5.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 1.4979 5.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 1.6334 3.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2811 2.2385 3.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6372 2.2926 2.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9966 2.8987 2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3926 2.9310 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4592 1.5629 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8946 1.7516 -1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9900 0.4454 -2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9553 2.6793 -2.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6728 -0.3795 -4.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9256 -1.4304 -4.6297 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1191 -2.6425 -4.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2580 -3.0412 -3.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9628 -3.5870 -3.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 -2.8377 -4.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -3.7519 -3.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 -3.0138 -3.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -3.9552 -3.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 -3.2299 -3.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 -4.1952 -3.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -3.3703 -2.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9034 -3.9654 -2.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1164 -4.7625 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 -6.1009 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 -6.8980 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 -6.1929 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 -7.0354 2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -6.5230 3.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -6.4790 3.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4779 -6.0298 4.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9116 -4.6570 5.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 -6.0863 4.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 -5.1650 3.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -2.2213 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 -2.3596 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 -3.5864 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 -2.3643 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 -1.2391 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 -0.0980 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 -1.0331 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 -0.0763 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 1.2177 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 1.4374 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1053 0.2696 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 2.5433 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 1.8451 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 3.5586 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9524 2.9151 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 4.2592 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 5.0160 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 4.9844 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 5.6578 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 7.2984 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 6.6655 -2.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8144 7.9582 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 8.6872 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 6.1711 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 6.8689 -2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3915 8.0561 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3533 8.8714 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4443 7.7112 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6263 6.1733 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6956 6.2777 -3.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9569 7.5410 -4.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5449 4.8363 -2.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6720 6.1696 -3.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9418 5.0444 -5.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3830 6.0861 -5.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8131 4.3207 -4.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1055 3.8566 -6.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3371 0.9014 -3.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9215 -0.8490 -3.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5545 -0.9871 -2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4684 2.9909 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7598 1.8137 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9410 1.9476 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5306 2.4191 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7952 -0.4009 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3239 0.0748 1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2468 -1.0419 3.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2631 0.6047 4.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7995 -1.0305 3.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2608 -0.4764 4.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6808 1.8183 4.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1668 1.4445 2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2222 0.0935 5.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7379 -0.4385 3.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1451 2.2731 4.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7513 1.8759 3.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 -0.1913 4.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8031 0.5206 5.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 2.5123 5.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 2.0748 3.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8811 -0.0372 4.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6399 0.7006 6.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 2.6600 5.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 1.8915 3.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 -0.1372 5.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 0.7113 6.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 2.4829 5.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2374 0.8194 5.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 2.3116 3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9077 0.6433 3.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0545 1.6085 4.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 3.2500 4.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 2.9305 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6611 1.2683 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8936 3.9685 2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7817 2.3832 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4146 3.3756 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6817 3.5400 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2224 0.9070 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5031 1.0086 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9222 2.1981 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0635 0.2438 -2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3555 0.4778 -3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6546 -0.3707 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8618 2.4045 -3.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9322 2.7040 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3344 3.7061 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0851 0.3113 -5.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5861 -0.6708 -5.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9673 -4.4548 -4.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0161 -3.9066 -2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6355 -1.8897 -3.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5846 -2.5971 -5.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 -4.2095 -2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 -4.5946 -4.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 -2.7211 -4.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 -2.1336 -3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 -4.4844 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 -4.7479 -4.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 -2.4515 -2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5105 -2.8016 -4.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 -5.0573 -3.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -4.4577 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 -2.4830 -2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 -2.8543 -3.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 -4.6132 -3.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 -3.1085 -2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 -4.1872 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -4.9887 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9744 -6.7237 -2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 -6.1568 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1526 -7.8800 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7335 -7.0476 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5039 -5.2058 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 -6.0108 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3998 -7.0531 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9238 -8.0749 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 -5.5101 3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 -7.1676 4.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 -5.8294 2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 -7.5270 3.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -6.7207 5.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0373 -3.9464 5.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6651 -4.2046 4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 -4.6270 6.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -5.8863 5.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 -7.1439 4.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5072 -5.6893 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 -4.3638 3.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4065 -4.6560 3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 22 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 6 86 1 0 7 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 9 91 1 0 9 92 1 0 10 93 1 0 10 94 1 0 11 95 1 0 11 96 1 0 12 97 1 0 12 98 1 0 13 99 1 0 13100 1 0 14101 1 0 14102 1 0 15103 1 0 15104 1 0 16105 1 0 16106 1 0 17107 1 0 17108 1 0 18109 1 0 18110 1 0 22111 1 1 23112 1 0 23113 1 0 27114 1 0 27115 1 0 28116 1 0 28117 1 0 29118 1 0 29119 1 0 30120 1 0 30121 1 0 31122 1 0 31123 1 0 32124 1 0 32125 1 0 33126 1 0 33127 1 0 34128 1 0 34129 1 0 35130 1 0 35131 1 0 36132 1 0 36133 1 0 37134 1 0 37135 1 0 38136 1 0 38137 1 0 39138 1 0 39139 1 0 40140 1 0 40141 1 0 41142 1 0 41143 1 0 42144 1 0 42145 1 0 43146 1 0 43147 1 0 44148 1 0 44149 1 0 45150 1 0 45151 1 0 46152 1 0 46153 1 0 47154 1 0 48155 1 0 48156 1 0 48157 1 0 49158 1 0 49159 1 0 49160 1 0 50161 1 0 50162 1 0 54163 1 0 54164 1 0 55165 1 0 55166 1 0 56167 1 0 56168 1 0 57169 1 0 57170 1 0 58171 1 0 58172 1 0 59173 1 0 59174 1 0 60175 1 0 60176 1 0 61177 1 0 61178 1 0 62179 1 0 62180 1 0 63181 1 0 63182 1 0 64183 1 0 64184 1 0 65185 1 0 65186 1 0 66187 1 0 66188 1 0 67189 1 0 67190 1 0 68191 1 0 68192 1 0 69193 1 0 69194 1 0 70195 1 0 71196 1 0 71197 1 0 71198 1 0 72199 1 0 72200 1 0 73201 1 0 73202 1 0 73203 1 0 M END