HMDB0116082 RDKit 3D CDP-DG(a-15:0/a-15:0) 139140 0 0 0 0 0 0 0 0999 V2000 1.3286 -7.9571 -3.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 -8.0315 -2.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 -9.2808 -3.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 -9.3063 -4.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 -9.8017 -2.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1726 -9.0525 -2.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0532 -7.7935 -1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 -7.0861 -1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1393 -5.8199 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4066 -4.9899 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0581 -3.7301 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4351 -3.9826 1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1208 -2.6295 2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 -2.6934 3.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 -1.2685 4.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1176 -0.5585 4.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 -0.7682 3.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5252 0.5340 4.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0536 0.7203 3.9498 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7594 -0.1740 4.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 -1.5000 4.7764 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 -2.4888 5.8167 P 0 0 0 0 0 5 0 0 0 0 0 0 2.0469 -1.6895 6.8583 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 -3.5041 6.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 -3.4456 4.8973 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7618 -3.7751 3.3753 P 0 0 0 0 0 5 0 0 0 0 0 0 0.3639 -3.2588 3.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 -5.4783 3.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 -3.1659 2.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -3.0413 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 -2.5006 -0.1737 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8604 -2.3808 -1.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -1.5085 -2.1597 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6258 -0.6927 -2.9543 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 0.3319 -3.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 1.1787 -4.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 0.9873 -4.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 1.8378 -5.3497 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 -0.0498 -3.8457 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 -0.8583 -3.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2249 -1.8147 -2.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3494 -0.5836 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6869 -0.8504 -1.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9748 -1.0332 0.0948 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7648 -0.4473 0.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 2.0298 4.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.7662 3.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 2.2093 2.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 4.1297 3.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 4.7195 2.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 6.1107 2.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 6.6323 1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 8.0044 1.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 8.5139 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 8.6379 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 9.5779 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 9.5850 -1.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 10.5266 -2.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 10.2075 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 8.8483 -1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6145 11.3050 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 11.0620 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -7.4947 -4.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 -7.2477 -2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 -8.9380 -3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 -7.9816 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -7.1094 -3.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0648 -10.1104 -3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5109 -10.1485 -5.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 -8.3168 -5.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 -9.3725 -5.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2088 -10.8219 -2.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 -10.1454 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 -8.8000 -3.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9923 -9.7041 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 -7.0781 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 -8.0039 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8406 -6.9296 -2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0593 -7.7331 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 -6.1236 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4189 -5.1658 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1502 -5.5571 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7876 -4.6812 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3694 -3.0778 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9902 -3.1739 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1280 -4.4873 2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -4.5310 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -2.0506 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 -2.0328 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2206 -3.1126 4.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 -3.3088 3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 1.2898 3.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 0.6537 5.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 0.3589 2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 0.1511 5.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 0.0331 4.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 -2.9778 7.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9554 -5.8306 3.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 -4.0215 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -2.3561 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 -3.0824 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 -2.0727 -2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 0.5273 -3.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 1.9979 -4.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 1.7253 -6.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 2.5693 -4.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 0.4833 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8273 -1.6682 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7713 -0.8677 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -0.7883 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 4.7717 3.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 4.1300 4.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7624 4.8460 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2311 4.0318 2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 6.8089 3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 6.0132 3.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 5.9100 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 6.7024 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 8.7018 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9412 7.9961 2.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0478 7.8637 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 9.5339 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 7.6425 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 8.9542 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 9.1665 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 10.6155 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 8.5512 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 9.9381 -2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 10.4804 -3.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 11.5523 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 10.2481 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0033 8.7129 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 8.7668 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 8.0981 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 11.3441 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1577 12.2760 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 10.7805 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 10.2662 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 12.0066 -0.2115 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 3 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 2 0 15 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 22 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 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 2 0 36 37 1 0 37 38 1 0 37 39 2 0 39 40 1 0 40 41 2 0 33 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 19 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 44 31 1 0 40 34 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 18 92 1 0 18 93 1 0 19 94 1 6 20 95 1 0 20 96 1 0 24 97 1 0 28 98 1 0 30 99 1 0 30100 1 0 31101 1 6 33102 1 6 35103 1 0 36104 1 0 38105 1 0 38106 1 0 42107 1 0 43108 1 0 44109 1 1 45110 1 0 49111 1 0 49112 1 0 50113 1 0 50114 1 0 51115 1 0 51116 1 0 52117 1 0 52118 1 0 53119 1 0 53120 1 0 54121 1 0 54122 1 0 55123 1 0 55124 1 0 56125 1 0 56126 1 0 57127 1 0 57128 1 0 58129 1 0 58130 1 0 59131 1 0 60132 1 0 60133 1 0 60134 1 0 61135 1 0 61136 1 0 62137 1 0 62138 1 0 62139 1 0 M END