HMDB0093516 RDKit 3D DG(i-15:0/i-17:0/0:0) 108107 0 0 0 0 0 0 0 0999 V2000 -7.6894 -2.5083 2.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7385 -1.6089 3.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5518 -1.4726 4.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6881 -0.2445 2.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9320 -0.2868 1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8672 1.1412 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1513 1.0358 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1267 2.3444 -1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8076 3.0504 -1.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7248 2.1623 -2.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0700 1.7931 -3.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0154 0.9327 -4.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8451 -0.3241 -3.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8164 -1.2519 -4.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6538 -2.4619 -3.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1947 -2.0094 -1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 -1.3021 -2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 -1.5941 -3.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 -0.2804 -1.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 0.3325 -1.5538 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5809 1.7610 -2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 2.4989 -2.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 0.5026 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 1.1340 -0.8449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 1.5084 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 1.2809 1.2096 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1276 2.1464 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1692 2.5351 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 1.3767 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 1.8110 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 0.6678 2.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9997 -0.3789 2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1838 0.1480 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8610 -0.9368 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4064 -2.0473 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4239 -1.5778 2.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6258 -0.9427 1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4128 -1.8065 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5727 -0.9380 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1003 -2.9564 1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8489 -2.6589 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6724 -2.0811 2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8016 -3.5036 3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7217 -2.1023 2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8051 -2.2267 4.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5165 -1.6183 5.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1924 -0.4567 4.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6787 0.1634 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4945 0.3959 2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9318 -0.7280 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1924 -0.9296 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8297 1.5045 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5865 1.7857 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4814 0.2824 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1744 0.6203 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8797 3.0097 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4999 2.1830 -2.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8728 4.0057 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5455 3.1872 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6938 1.2674 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7899 2.7321 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0482 1.2707 -3.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1087 2.7478 -4.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2776 0.7023 -5.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0393 1.4770 -4.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 0.0668 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7889 -0.8516 -3.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2130 -1.6079 -5.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 -0.7491 -4.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9414 -3.1481 -3.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6266 -3.0158 -3.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9017 -1.3543 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0467 -2.9094 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -0.1536 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 1.6943 -2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 2.2582 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 1.9632 -3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 1.0821 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -0.5005 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 1.4316 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 3.0091 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 3.0549 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 3.3199 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 0.7668 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 0.7561 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1955 2.5007 2.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4894 2.4412 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0106 1.0486 3.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4731 0.1861 3.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 -1.2552 2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2507 -0.7486 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8830 0.7334 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7778 0.8838 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1216 -1.3209 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7114 -0.5372 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5525 -2.5245 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8885 -2.8438 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9770 -0.8960 3.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7666 -2.4655 3.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2934 -0.0214 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3273 -0.5198 2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8974 -2.1883 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0684 -1.3921 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1658 0.0854 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2946 -0.8431 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5671 -3.2413 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2715 -3.8140 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1245 -2.6439 1.9933 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 20 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 38 40 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 3 45 1 0 3 46 1 0 3 47 1 0 4 48 1 0 4 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 6 53 1 0 7 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 9 58 1 0 9 59 1 0 10 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 14 69 1 0 15 70 1 0 15 71 1 0 16 72 1 0 16 73 1 0 20 74 1 6 21 75 1 0 21 76 1 0 22 77 1 0 23 78 1 0 23 79 1 0 27 80 1 0 27 81 1 0 28 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 30 86 1 0 30 87 1 0 31 88 1 0 31 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 39103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 40108 1 0 M END