HMDB0093298 RDKit 3D DG(i-13:0/0:0/22:0) 117116 0 0 0 0 0 0 0 0999 V2000 14.2982 2.7751 3.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3437 1.7967 2.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8566 0.8690 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6661 0.0964 2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1061 -0.8619 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9442 -1.5977 1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8499 -0.6613 2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3279 0.1323 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7677 -0.6992 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6332 -1.5720 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 -0.8732 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7835 0.0964 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3224 -0.5680 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 -1.6778 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8618 -2.3466 -2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1455 -1.4616 -3.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 -0.8677 -2.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 -1.9951 -2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -1.4152 -1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 -0.5833 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -0.0767 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 0.7237 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 1.6856 -1.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0419 0.3597 -1.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 0.9595 -1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 2.3308 -1.5137 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2126 3.1809 -1.4556 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 2.3259 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0295 1.4459 -0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1792 1.4675 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3003 2.3953 -1.6795 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2436 0.4168 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2089 0.8550 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2962 -0.1747 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1222 -0.4766 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8586 0.7290 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7994 1.3054 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8274 0.2738 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7119 0.9129 1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7885 0.0643 1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7864 -0.4866 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5249 0.5981 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2956 -1.5352 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4854 2.3124 3.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8718 3.3700 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8240 3.4856 3.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5744 1.1356 3.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2374 2.3538 2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6529 0.1209 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5263 1.3946 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9011 0.8593 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0311 -0.4340 3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8385 -0.3489 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8914 -1.6116 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5179 -2.3051 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3179 -2.2205 2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1465 0.0446 2.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0596 -1.3007 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1684 0.7328 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5838 0.9133 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5638 -1.3432 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3800 0.0069 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3796 -2.2253 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9420 -2.3190 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6855 -1.5734 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 -0.2596 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8662 0.4729 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3893 0.9612 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7864 0.2153 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1665 -0.8977 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8760 -2.4765 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5342 -1.3285 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 -3.2339 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 -2.7038 -2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 -2.0894 -4.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 -0.6747 -3.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 -0.3597 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -0.1670 -3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5293 -2.6231 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -2.5844 -3.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 -2.2150 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 -0.7418 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 0.3570 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -1.1421 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6142 -0.9557 0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 0.5495 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 0.9615 -2.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 0.3010 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0104 2.7464 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 3.9599 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 3.3717 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 1.9633 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6860 0.2402 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6862 -0.5055 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6451 1.8294 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6376 0.9051 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9206 0.1868 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8250 -1.1206 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4669 -0.8299 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7738 -1.3324 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3814 0.4525 -2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1173 1.5037 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3089 2.1695 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2141 1.6681 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3696 -0.6587 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4395 0.0573 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0549 1.2376 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1753 1.8577 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3682 0.7194 2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4060 -0.7603 2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5932 -0.9636 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6581 1.5201 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5381 0.2259 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0030 0.7777 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0110 -2.4141 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3191 -1.9765 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3603 -1.2415 -1.0330 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 26 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 41 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 17 78 1 0 18 79 1 0 18 80 1 0 19 81 1 0 19 82 1 0 20 83 1 0 20 84 1 0 21 85 1 0 21 86 1 0 25 87 1 0 25 88 1 0 26 89 1 6 27 90 1 0 28 91 1 0 28 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 42112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 43117 1 0 M END