HMDB0093899 RDKit 3D DG(i-18:0/0:0/i-12:0) 102101 0 0 0 0 0 0 0 0999 V2000 13.4947 -1.3635 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2957 -2.1150 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5355 -2.3918 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0856 -1.1857 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8525 -0.8155 -2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6807 0.0981 -2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4127 -0.5164 -1.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 0.4443 -2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 1.7126 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5867 1.5038 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3450 0.8519 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 1.6954 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9267 0.9936 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6596 -0.3459 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -0.9537 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 -0.0839 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 0.1411 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 1.0032 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 1.3476 -1.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 1.5151 0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 2.3507 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 2.7255 1.4918 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8414 3.5764 1.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 1.4414 2.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1629 0.7833 1.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7012 -0.3891 1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -0.9422 2.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7424 -1.0961 1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2692 -0.2291 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9266 1.0214 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1024 0.7276 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1220 -0.0670 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3327 -0.4023 1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2950 -1.1891 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7697 -0.4441 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7428 -1.3380 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8970 -1.6601 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2543 -0.5371 -2.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6655 -1.7396 -2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2937 -0.2821 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3913 -1.5156 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0822 -3.0463 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8933 -1.4362 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 -2.7243 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3506 -3.1689 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2649 -0.2889 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2255 -1.7503 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7444 -0.2648 -2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6982 -1.7448 -2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5004 0.3859 -3.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9497 1.0497 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 -0.9100 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2005 -1.3950 -2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2406 0.7141 -3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 -0.1096 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5872 2.3884 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3181 2.2331 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8049 2.4537 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4310 0.8000 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4747 0.6045 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 -0.1002 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8922 1.8415 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2129 2.6697 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1713 0.8764 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 1.6911 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5213 -1.0489 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 -0.3196 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 -1.0000 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2551 -1.9949 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 0.8599 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 -0.6017 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 0.5547 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 -0.8624 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 3.2822 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8567 1.8409 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 3.2326 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4279 3.4091 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 0.8430 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 1.7639 3.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 -2.0073 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5697 -1.4546 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -0.7861 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4266 0.0976 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1983 1.6755 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3494 1.5784 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7846 0.2103 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5422 1.7026 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3739 0.5351 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6854 -1.0431 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9633 -1.0807 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8075 0.4772 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1649 -1.5615 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7592 -2.0972 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9481 -0.2344 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3306 0.4726 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2595 -2.2440 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8738 -1.6537 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9406 -0.9018 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7100 -2.6684 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4194 -0.0827 -3.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9641 0.2577 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8129 -1.1692 -3.2259 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 36 38 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 0 3 43 1 0 3 44 1 0 3 45 1 0 4 46 1 0 4 47 1 0 5 48 1 0 5 49 1 0 6 50 1 0 6 51 1 0 7 52 1 0 7 53 1 0 8 54 1 0 8 55 1 0 9 56 1 0 9 57 1 0 10 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 13 64 1 0 13 65 1 0 14 66 1 0 14 67 1 0 15 68 1 0 15 69 1 0 16 70 1 0 16 71 1 0 17 72 1 0 17 73 1 0 21 74 1 0 21 75 1 0 22 76 1 1 23 77 1 0 24 78 1 0 24 79 1 0 28 80 1 0 28 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 38102 1 0 M END