HMDB0069521 RDKit 3D TG(i-24:0/22:0/a-13:0)[rac] 188187 0 0 0 0 0 0 0 0999 V2000 -3.1831 -1.0592 -7.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.5614 -8.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 -2.7891 -8.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -3.1148 -9.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 -4.2122 -9.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1685 -5.6162 -8.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -6.2248 -9.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 -5.7968 -9.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 -6.2815 -8.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2807 -5.8920 -8.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9622 -6.4731 -7.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3937 -6.0878 -5.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4676 -4.6126 -5.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 -4.3609 -4.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9005 -2.8945 -3.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 -2.7320 -2.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2414 -1.2679 -2.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 -1.1080 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 0.3830 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 0.6077 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 2.0815 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 2.2595 2.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4323 2.5236 3.4944 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 2.1234 2.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 2.2306 3.2579 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1055 0.8387 3.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 -0.0637 3.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 -1.3770 4.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 -1.8194 3.9489 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 -2.3266 4.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 -1.8666 5.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 -1.5873 7.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -0.5222 6.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 -0.3329 8.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 0.0963 9.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1996 1.4417 9.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 2.5492 9.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 3.8586 8.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 4.9598 8.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 6.3262 8.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 6.4496 7.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 7.8068 7.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 7.9149 5.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 7.8104 4.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 7.9251 3.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 6.8273 2.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4303 7.0073 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2567 7.0130 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 7.1893 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 7.2089 -1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 7.3790 -3.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 5.9316 -1.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 3.1553 2.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 2.6234 1.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 3.2456 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3023 4.2998 1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 2.7710 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 1.6334 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 1.2200 -2.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 0.1002 -3.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 -1.1756 -2.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 -2.2270 -2.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2675 -3.5460 -2.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 -3.3104 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 -4.4630 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -3.9059 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 -5.5915 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -6.3257 -1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 -0.2653 -7.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -1.8111 -7.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 -0.5975 -8.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 -0.7819 -8.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6294 -1.9457 -9.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -2.4432 -7.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 -3.5503 -7.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 -3.0302 -10.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -2.1556 -9.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 -3.9373 -8.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 -4.2085 -9.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -5.8525 -7.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -6.2162 -8.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2307 -5.9994 -10.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 -7.3453 -9.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -4.7743 -10.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 -6.4127 -10.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 -5.9448 -7.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 -7.4042 -8.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 -4.7779 -8.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8052 -6.2652 -9.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0468 -6.1874 -7.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9701 -7.5842 -7.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 -6.3536 -5.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9768 -6.6269 -5.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9419 -4.0666 -6.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 -4.3226 -5.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 -4.9238 -3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 -4.7271 -4.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 -2.2454 -4.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9761 -2.6389 -3.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7913 -3.3318 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 -3.1123 -2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3119 -0.9671 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 -0.5945 -2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4489 -1.3837 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 -1.6756 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6157 0.6313 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 1.0055 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 0.1675 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 0.0660 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 2.6190 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 2.4462 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 2.5412 4.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 0.9222 4.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 0.5580 2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 -2.6156 3.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -3.2860 4.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -1.0189 5.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 -2.6954 5.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 -2.5817 7.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 -1.4381 7.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 0.4347 6.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 -0.8441 6.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -1.2646 8.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 0.4653 8.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0316 -0.5996 9.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 0.2415 10.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3341 1.4580 8.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 1.6305 9.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 2.6041 10.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 2.3910 8.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3176 3.9285 9.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 3.8202 7.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 4.7226 8.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 4.8601 9.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 7.1264 9.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 6.4586 9.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 5.6664 7.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 6.3745 6.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 7.9451 7.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5366 8.6202 7.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4057 7.0813 5.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 8.8439 5.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 6.8031 4.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 8.5395 4.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5164 8.9225 3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9035 7.8680 2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8397 6.7688 3.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4106 5.8657 2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 6.2645 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 8.0307 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 7.8557 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2359 6.0243 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 8.1002 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 6.3210 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 8.0927 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 7.7954 -3.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 6.3910 -3.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 8.0543 -3.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5488 5.1271 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 6.1224 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 5.6809 -2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 3.1798 3.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 4.1831 2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2872 2.4716 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 3.6330 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 2.0464 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 0.8074 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7318 2.0981 -3.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8966 0.9359 -2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 -0.1750 -4.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9742 0.3871 -3.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 -0.8872 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 -1.5455 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 -1.9200 -3.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6759 -2.4579 -3.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 -3.9231 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -4.2289 -2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 -2.8524 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 -2.5606 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 -4.8004 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -4.5880 2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1447 -3.6470 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 -2.9305 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 -5.2070 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 -6.3682 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 -6.2870 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 -7.4502 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 -6.0888 -2.3179 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 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 25 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 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 65 67 1 0 67 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 21110 1 0 21111 1 0 25112 1 1 26113 1 0 26114 1 0 30115 1 0 30116 1 0 31117 1 0 31118 1 0 32119 1 0 32120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 46147 1 0 46148 1 0 47149 1 0 47150 1 0 48151 1 0 48152 1 0 49153 1 0 49154 1 0 50155 1 0 51156 1 0 51157 1 0 51158 1 0 52159 1 0 52160 1 0 52161 1 0 53162 1 0 53163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 66181 1 0 66182 1 0 66183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END