HMDB0094387 RDKit 3D DG(i-21:0/22:0/0:0) 141140 0 0 0 0 0 0 0 0999 V2000 -14.8145 -2.1831 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5158 -0.8189 -1.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7488 -0.8726 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5725 0.3361 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0292 1.5781 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5678 1.5363 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3464 0.8052 1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0996 1.4749 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9397 0.6419 1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6511 1.1872 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3651 2.5481 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2528 3.3403 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8320 3.0459 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1436 2.0059 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3121 0.5738 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0661 -0.0538 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6632 0.1316 2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5970 -0.4625 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2707 -0.1983 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0982 -0.7368 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 -0.1523 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 -0.7476 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 -1.5680 -0.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 -0.4428 -2.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4094 -0.8745 -3.0728 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8253 -1.6761 -4.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -2.8289 -3.9323 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 0.2223 -3.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 0.9089 -2.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 0.3339 -1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -0.8824 -1.9158 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8743 1.0451 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1178 0.2409 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 0.2062 -1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2589 -0.5278 -1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 -1.9677 -1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4862 -2.6471 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3852 -2.0125 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7017 -2.7929 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6932 -2.1712 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9342 -2.9794 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0695 -2.7090 1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8002 -1.4211 1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1044 -0.1847 2.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9173 1.0396 2.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7552 1.6030 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9406 0.8361 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6218 1.6939 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8456 0.9649 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4553 1.8699 -1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7909 0.7211 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7513 -2.0923 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8876 -2.5800 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3071 -2.8760 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7641 -0.0888 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8329 -0.6625 -2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4221 -1.6462 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6439 -1.3949 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4835 0.0736 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9819 0.6001 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2090 1.9219 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7826 2.4378 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3981 1.2170 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4006 2.6233 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2514 -0.2441 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2180 0.9324 2.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2354 1.6352 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0355 2.5161 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7761 0.5679 2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0315 -0.3986 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8865 0.4645 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6450 1.0985 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3085 3.1767 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4199 2.5885 2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5124 3.5932 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4487 4.4145 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5545 3.0688 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3120 4.0537 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2898 2.2495 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9941 2.2152 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4947 0.0780 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2198 0.1398 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1654 -1.1711 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8273 0.1705 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4489 1.2060 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6172 -0.4046 2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6109 -0.1152 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7848 -1.5656 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1152 0.8809 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2788 -0.7060 2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -0.4648 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1051 -1.8455 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 -0.2669 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 0.9594 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 -1.5888 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 -2.0217 -4.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 -1.0700 -5.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 -3.3019 -3.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1164 0.9898 -4.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -0.2048 -4.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 2.0258 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 1.1539 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 -0.7875 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.7642 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -0.1422 -2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 1.2870 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9631 0.0363 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7262 -0.5161 -2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6387 -2.1236 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5506 -2.5563 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9358 -2.6727 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3108 -3.7022 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9698 -2.1691 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5514 -0.9410 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5619 -3.8332 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2001 -2.7282 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2315 -2.2135 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8017 -1.1496 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2607 -3.0084 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5918 -4.0658 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7922 -2.9744 2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8832 -3.5064 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1472 -1.3225 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7499 -1.5649 2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4249 -0.2808 3.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4153 0.1096 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2365 1.8839 2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5813 0.8903 3.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1270 1.8186 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0657 2.6733 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8358 -0.1500 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7205 0.7967 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9116 1.8982 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9474 2.6720 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5031 0.0191 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3864 2.9139 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4834 1.5677 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7940 1.7580 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8516 0.7864 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6532 -0.2680 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7005 1.4800 1.1644 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 25 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 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 19 89 1 0 19 90 1 0 20 91 1 0 20 92 1 0 21 93 1 0 21 94 1 0 25 95 1 1 26 96 1 0 26 97 1 0 27 98 1 0 28 99 1 0 28100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 50136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 51141 1 0 M END