HMDB0093092 RDKit 3D DG(i-12:0/0:0/i-18:0) 102101 0 0 0 0 0 0 0 0999 V2000 -10.5501 -2.3032 1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1283 -0.8111 1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9779 -0.7548 2.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9109 -0.3913 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5193 0.9980 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2185 1.4499 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8521 2.8430 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7225 3.2767 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7267 2.7042 -1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9025 1.2628 -2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8249 0.8351 -3.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4539 1.0760 -2.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2277 0.3230 -1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8428 0.6111 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 0.2029 -1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 -1.2636 -2.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -2.1427 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -1.8832 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 -1.1010 -0.8847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 -2.4915 0.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 -2.2753 1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 -2.8037 0.5356 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2518 -4.1865 0.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 -2.5154 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -1.1421 1.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9413 -0.1626 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6911 -0.5184 -0.8971 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 1.2654 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9469 1.4261 1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2919 0.7241 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1972 0.7969 2.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4539 0.0394 2.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4121 0.2568 1.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0469 -0.1050 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0929 0.2400 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4359 -0.3464 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2738 -0.0735 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2186 0.1313 -1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6273 -2.9000 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1442 -2.5051 2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1120 -2.4983 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9784 -0.2697 2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9735 -0.8056 2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0079 -1.6984 3.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0718 0.0481 3.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1951 -1.0867 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8905 -0.5967 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3693 1.6602 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4823 1.1534 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4184 1.4891 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3833 0.7489 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6482 3.5017 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8972 3.0816 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5407 4.4111 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7163 3.2308 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7989 3.3215 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6945 2.8831 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8985 1.0497 -2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8103 0.5755 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9578 -0.2529 -3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9994 1.3319 -4.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 0.6996 -3.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1669 2.1203 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 -0.7601 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 0.6167 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7808 1.7189 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 0.1753 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 0.7644 -2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 0.5914 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -1.4810 -2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7219 -1.5656 -2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 -2.0140 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 -3.2232 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5399 -1.1590 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 -2.6742 2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 -2.3117 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 -4.2747 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 -3.0328 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 -2.9754 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 1.7346 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 1.7556 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 0.8484 2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 2.4818 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 -0.2777 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7228 1.4517 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 0.3680 3.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3733 1.8646 3.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2373 -1.0963 2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 0.1118 3.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2996 -0.4244 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7772 1.3257 1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0840 0.2430 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8950 -1.2625 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6722 -0.0828 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1170 1.3687 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3336 -1.4679 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0392 0.8675 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3387 0.1299 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4293 -0.9506 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2063 -0.3486 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6473 -0.1372 -2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3357 1.2173 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 36 38 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 0 3 43 1 0 3 44 1 0 3 45 1 0 4 46 1 0 4 47 1 0 5 48 1 0 5 49 1 0 6 50 1 0 6 51 1 0 7 52 1 0 7 53 1 0 8 54 1 0 8 55 1 0 9 56 1 0 9 57 1 0 10 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 13 64 1 0 13 65 1 0 14 66 1 0 14 67 1 0 15 68 1 0 15 69 1 0 16 70 1 0 16 71 1 0 17 72 1 0 17 73 1 0 21 74 1 0 21 75 1 0 22 76 1 6 23 77 1 0 24 78 1 0 24 79 1 0 28 80 1 0 28 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 38102 1 0 M END