HMDB0116158 RDKit 3D CDP-DG(i-12:0/i-13:0) 124125 0 0 0 0 0 0 0 0999 V2000 2.1237 -2.1862 -2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 -1.1056 -2.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9486 -1.8219 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 -0.3172 -3.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -1.2550 -3.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3651 -0.6918 -4.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3454 0.3832 -4.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5038 0.2580 -3.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3774 0.3477 -2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9592 1.7506 -2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9620 1.9977 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0856 1.3284 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 1.5690 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1035 2.1964 -0.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 1.0736 1.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4353 1.2206 1.3824 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0870 2.2521 2.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 2.4133 2.4756 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 3.2656 3.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 3.8738 4.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 3.4889 3.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 2.5281 4.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 2.8104 4.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2406 2.6908 2.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7429 2.9670 2.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4996 2.0174 3.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3831 0.5739 3.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9314 0.3370 2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8283 -1.0909 1.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4123 -1.5881 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4472 -1.2180 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -0.0315 1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 0.2181 1.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 -1.2111 2.2021 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.8598 -1.0085 3.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5441 -2.5467 2.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -1.4806 1.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 -2.8306 0.3196 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.1756 -3.1813 0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4092 -4.1514 1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 -2.5838 -1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 -3.5917 -1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 -3.4580 -2.9399 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3502 -2.2907 -3.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 -1.9111 -4.4322 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8425 -0.5396 -4.6006 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5223 -0.0421 -5.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0791 1.2395 -5.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9479 2.0779 -4.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 3.4172 -5.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2774 1.5575 -3.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7076 0.2965 -3.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 -0.1458 -2.4178 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 -2.8229 -5.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -3.7840 -5.8411 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 -3.4993 -4.0087 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5133 -2.7122 -3.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -1.7779 -3.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 -3.0384 -3.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5506 -2.6176 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 -0.4605 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -1.1517 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 -2.2369 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 -2.7258 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 0.1728 -3.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 0.4916 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8675 -1.9987 -4.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2491 -1.8016 -3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 -1.5835 -5.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 -0.4806 -5.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6732 0.6593 -5.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 1.2972 -4.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1486 -0.6441 -4.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2157 1.1165 -4.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6848 -0.4150 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4179 0.1406 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7575 2.4250 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0370 2.0719 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9569 3.1405 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0398 1.7699 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3280 0.2215 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 1.6320 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 1.6804 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 1.8406 3.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 3.1626 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 3.3996 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 4.5176 3.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 2.6216 5.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 1.4965 3.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1616 2.0970 4.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 3.8376 4.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 1.7232 2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8267 3.5267 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9491 3.9958 3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0920 2.8419 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1823 2.1164 4.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6063 2.2485 3.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9880 -0.0304 4.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3354 0.2511 3.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9711 0.7205 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3775 0.9395 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3799 -1.7606 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 -0.8423 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2991 -2.5252 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 -1.8340 2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6926 -1.0387 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3276 -0.5465 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7584 -2.2973 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 -0.4765 2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 -0.7752 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 -2.9147 2.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3832 -4.0158 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5726 -4.5638 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 -3.5920 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3654 -4.3083 -3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3375 -1.9606 -4.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 -0.7068 -6.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8345 1.5942 -6.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 4.0060 -5.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 3.8139 -4.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6573 -2.2746 -5.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 -4.5949 -6.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3318 -4.5374 -4.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 -1.7949 -3.5086 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 2 0 13 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 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 16 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 34 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 38 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 2 0 48 49 1 0 49 50 1 0 49 51 2 0 51 52 1 0 52 53 2 0 45 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 43 1 0 52 46 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 16 83 1 6 17 84 1 0 17 85 1 0 21 86 1 0 21 87 1 0 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 24 93 1 0 25 94 1 0 25 95 1 0 26 96 1 0 26 97 1 0 27 98 1 0 27 99 1 0 28100 1 0 28101 1 0 29102 1 0 30103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 36111 1 0 40112 1 0 42113 1 0 42114 1 0 43115 1 6 45116 1 6 47117 1 0 48118 1 0 50119 1 0 50120 1 0 54121 1 0 55122 1 0 56123 1 6 57124 1 0 M END