HMDB0116164 RDKit 3D CDP-DG(i-12:0/i-19:0) 142143 0 0 0 0 0 0 0 0999 V2000 0.5321 4.1990 1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 3.6773 3.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5287 4.7238 4.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 3.4285 3.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 2.9006 4.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 1.5915 4.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4997 0.5675 3.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 -0.7501 4.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9808 -1.7631 3.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 -3.1109 3.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 -3.3786 3.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 -3.0085 4.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 -3.2342 4.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 -2.4001 4.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 -2.3131 2.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1593 -3.5680 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 -3.1725 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 -4.3527 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 -3.8517 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 -4.6775 -2.8105 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 -2.5226 -2.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4097 -1.9800 -3.3953 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9898 -1.4844 -3.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -0.9006 -4.6189 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 -0.3956 -4.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 -0.5379 -3.6288 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2569 0.2188 -5.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 0.4524 -6.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 -0.6776 -6.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7036 -1.7364 -5.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7257 -2.8007 -5.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 -2.4333 -5.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9358 -1.8678 -4.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5619 -0.5621 -3.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5674 -0.1533 -2.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6097 -1.1481 -1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9271 0.0928 -3.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3869 -0.9182 -3.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 0.1602 -2.9448 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4827 1.3608 -3.4317 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.8835 0.8643 -3.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3263 1.5794 -5.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 2.8231 -2.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 3.0937 -1.3529 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.0927 1.8321 -1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3262 4.3560 -1.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 3.4203 0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3548 3.5763 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 3.8792 2.4335 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8466 4.0124 3.2998 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7598 3.0227 4.2722 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8108 2.0761 4.1129 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7258 0.8322 3.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7927 -0.0231 3.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0637 0.3847 3.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1936 -0.4518 3.7759 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1339 1.6592 4.3754 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0690 2.4611 4.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2358 3.6265 4.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 2.5371 4.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1437 1.2678 4.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 2.8535 2.9453 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7015 1.7630 2.1203 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 5.2181 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 4.2514 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 3.4783 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 2.7172 3.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 5.2428 3.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 4.2022 5.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 5.4922 4.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 4.3623 3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 2.6843 2.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 2.7500 4.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 3.5881 5.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7102 1.2359 5.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 1.7580 5.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 0.2827 3.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 0.8419 3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 -1.0321 5.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -0.4173 4.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 -1.8692 3.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 -1.3036 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 -3.7763 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 -3.6050 4.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -3.0828 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 -4.5360 3.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 -2.0216 5.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 -3.6933 5.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 -3.0162 6.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 -4.3411 4.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 -1.3194 4.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0629 -2.5608 4.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 -1.6797 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 -1.6783 2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 -4.3713 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 -3.9702 2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 -2.7412 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7523 -2.3864 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -5.1687 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2274 -4.7582 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 -2.8277 -4.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 -2.3417 -3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8187 -0.7575 -2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 1.2468 -5.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 -0.3008 -6.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0052 1.1566 -5.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 1.1221 -6.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3633 -1.1905 -7.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 -0.3008 -6.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 -2.2947 -5.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 -1.3777 -4.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -3.5764 -4.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3646 -3.3297 -6.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 -3.3013 -6.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -1.6670 -6.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0368 -1.8513 -4.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9562 -2.6540 -3.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6664 0.2442 -4.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5980 -0.5610 -3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1825 0.8284 -2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4454 -0.6212 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5641 -1.6979 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7483 -1.8526 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5763 0.4038 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4224 -0.7657 -3.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9564 0.9527 -4.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 -1.3774 -3.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0824 -0.5549 -4.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1844 1.5514 -5.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8854 5.1752 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 4.4311 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9900 2.6715 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 4.9027 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9767 3.5676 5.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7813 0.4726 3.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6794 -1.0246 3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9029 -0.2770 3.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3120 -1.2459 4.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7741 3.2087 5.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 1.1999 5.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8312 3.3418 2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 1.3882 2.1701 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 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 35 37 1 0 22 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 40 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 54 55 1 0 55 56 1 0 55 57 2 0 57 58 1 0 58 59 2 0 51 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 62 49 1 0 58 52 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 22101 1 6 23102 1 0 23103 1 0 27104 1 0 27105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 36121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 42129 1 0 46130 1 0 48131 1 0 48132 1 0 49133 1 6 51134 1 1 53135 1 0 54136 1 0 56137 1 0 56138 1 0 60139 1 0 61140 1 0 62141 1 1 63142 1 0 M END