HMDB0061499 RDKit 3D PE(DiMe(9,3)/DiMe(11,5)) 135136 0 0 0 0 0 0 0 0999 V2000 14.1370 1.5622 -2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0648 2.3463 -1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7254 1.9864 -2.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5774 2.6809 -1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2828 2.3784 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8813 0.9832 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5980 0.5893 0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4989 -0.6662 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2386 -1.4855 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1393 -1.6928 2.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0329 -0.4363 2.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 0.3311 2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6841 1.5688 3.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 2.5185 3.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2703 3.2087 2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 2.6304 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 1.9056 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 0.6580 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.0080 1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 0.5090 2.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -1.1615 0.7839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 -1.7798 0.7561 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3376 -3.1851 1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 -3.8164 1.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6801 -3.4156 2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 -2.4117 2.7579 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9696 -4.1639 1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9462 -3.7131 3.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4498 -2.3253 2.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2306 -2.0015 1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4284 -2.9183 1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2977 -2.6538 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8895 -1.2587 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7967 -0.9912 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3304 0.3921 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5313 0.7395 -0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6461 2.0427 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8513 2.7973 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5773 3.3225 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8137 4.0993 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4684 2.5832 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1758 4.0367 -0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6178 1.5314 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2286 1.6514 -1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 -1.7486 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -0.4504 -1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 -0.4508 -2.6940 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.4664 0.7826 -2.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -0.4496 -3.7757 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 -1.8748 -2.9164 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 -1.8607 -4.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 -3.0862 -4.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9789 -3.2169 -3.6061 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7762 -1.1679 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1694 -2.5743 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6618 -0.1087 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1385 -0.2752 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0259 2.2218 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4255 0.6526 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7456 1.2420 -3.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0980 2.2429 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2717 3.4370 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6235 0.8990 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8177 2.3769 -3.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6447 2.4530 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7367 3.8015 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1321 2.6821 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4604 3.0935 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4029 -0.9794 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4243 -2.4931 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0437 -2.2675 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2148 -2.2909 2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0481 -0.6235 3.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8381 0.2644 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 0.4711 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -0.3377 2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 1.2934 4.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6951 2.0992 3.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9072 3.4314 3.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6776 2.2040 3.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 4.1012 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1944 3.8900 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 1.8843 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7832 3.4520 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 1.6740 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 2.5783 1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 0.7384 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 -0.1191 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 -1.1887 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 -3.2027 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 -3.8389 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 -5.2666 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 -4.0700 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4248 -3.8101 4.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7879 -4.4680 3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 -1.5456 3.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2091 -2.2078 3.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6132 -0.9702 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6044 -2.0119 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0892 -3.9913 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0550 -2.8441 2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1010 -3.4292 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7279 -2.7769 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0591 -0.5471 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5093 -1.1867 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6280 -1.7101 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2075 -1.0315 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5913 3.6073 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5543 2.1016 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8814 3.9442 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9421 2.4245 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4949 4.1910 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4810 5.1276 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2927 3.6112 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2017 4.3184 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1260 4.1969 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8939 4.5972 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0157 0.7964 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5380 1.6746 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1977 2.5665 -2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 -2.2530 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 -2.3606 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 0.1123 -4.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6937 -0.9599 -4.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 -1.7788 -4.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -3.9891 -4.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 -3.0336 -5.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7718 -2.8281 -2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 -2.6758 -4.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3735 -3.2820 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4706 -2.6505 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0576 -2.8331 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6235 0.5172 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3696 -1.2231 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6285 -0.3817 -0.6704 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 37 41 2 0 41 42 1 0 41 43 1 0 43 44 1 0 22 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 8 54 2 0 54 55 1 0 54 56 1 0 56 57 1 0 56 6 2 0 43 35 2 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 22 89 1 1 23 90 1 0 23 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 40114 1 0 42115 1 0 42116 1 0 42117 1 0 44118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 49123 1 0 51124 1 0 51125 1 0 52126 1 0 52127 1 0 53128 1 0 53129 1 0 55130 1 0 55131 1 0 55132 1 0 57133 1 0 57134 1 0 57135 1 0 M END