HMDB0116095 RDKit 3D CDP-DG(a-15:0/i-21:0) 157158 0 0 0 0 0 0 0 0999 V2000 0.0408 6.0042 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 5.2606 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 3.8489 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 3.7935 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 2.9609 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 1.5321 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0128 0.6742 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 -0.7539 1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 -1.6256 2.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 -3.0245 2.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0527 -4.0126 1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -3.9178 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 -4.9154 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -4.9391 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -5.2998 1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 -5.9668 2.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -4.8466 1.8456 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4518 -5.1086 3.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8764 -4.5568 3.3087 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2631 -4.5939 4.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 -5.8848 5.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 -5.7712 6.9141 P 0 0 0 0 0 5 0 0 0 0 0 0 4.2713 -7.0392 7.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 -5.6908 6.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 -4.4503 7.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9023 -3.6423 8.7642 P 0 0 0 0 0 5 0 0 0 0 0 0 5.6081 -4.5202 9.7451 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 -2.6210 9.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9837 -2.5587 7.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 -1.7454 7.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 -0.7491 6.4296 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0565 -0.0059 5.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0127 0.8717 5.0468 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4235 1.7520 4.0986 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 2.1601 4.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 3.0028 3.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5157 3.4567 2.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 4.3288 1.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 3.0600 2.1431 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2238 2.2358 3.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4504 1.9058 3.0664 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5457 1.5218 6.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8240 2.0676 6.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6713 0.3032 7.2338 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1393 0.5426 8.4688 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8809 -3.1769 2.8502 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -2.8211 1.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3220 -3.7924 1.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8068 -1.5106 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 -1.2562 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -1.2554 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -1.0375 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 0.2255 -1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 0.3762 -2.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 1.6033 -3.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7002 1.9783 -4.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 2.2976 -4.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 2.6802 -5.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 3.0792 -5.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 1.9611 -4.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0574 2.4535 -4.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9579 3.0074 -5.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5164 2.2266 -6.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6266 1.5874 -7.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4227 0.8638 -8.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3403 1.7396 -9.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0937 0.9336 -10.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6739 2.8708 -10.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 6.7952 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 5.2747 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 6.4980 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 5.7775 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1307 5.2316 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 3.4570 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 3.9910 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4537 4.5137 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 2.7744 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1998 3.3436 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4728 2.8792 1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 1.1103 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 1.5812 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 1.0312 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 0.5906 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -1.0681 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 -0.7720 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 -1.5755 3.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 -1.0624 3.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9766 -3.1464 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 -3.4245 3.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 -3.8349 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3869 -5.0273 2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9053 -4.0583 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 -2.8866 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 -4.7385 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 -5.9677 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -5.6669 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8879 -3.9172 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 -4.5388 3.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 -6.1553 3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 -5.1215 2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -4.0123 5.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2294 -4.1217 4.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7736 -5.1416 7.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 -2.8498 9.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6241 -2.3720 6.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -1.2177 7.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 -1.2028 5.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8107 0.2264 4.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 1.7707 4.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 3.3175 3.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 4.1805 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 5.1295 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 2.2689 6.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7845 3.0220 6.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7427 0.0699 7.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3326 1.0807 8.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -1.4067 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 -0.6625 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 -0.2426 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1088 -2.0234 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2266 -0.4768 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 -2.2166 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5863 -0.9259 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 -1.9216 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8703 1.0842 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 0.1630 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 -0.5389 -3.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 0.4221 -2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 2.4431 -2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 1.4534 -3.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 1.2234 -5.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 2.8993 -5.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 1.3655 -4.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 3.0917 -3.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4236 1.8277 -6.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 3.5599 -6.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 3.2998 -6.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9735 3.9840 -4.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 1.0209 -5.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 1.8171 -3.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6220 1.5755 -3.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0009 3.2136 -3.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8458 3.4538 -4.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5219 3.9825 -5.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2139 2.9229 -7.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2752 1.4786 -6.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0502 0.7539 -7.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9004 2.2485 -7.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7208 0.3611 -9.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9790 0.0631 -8.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1234 2.1647 -8.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0250 1.5386 -10.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3839 -0.0625 -10.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4964 0.9632 -11.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3570 3.6897 -9.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8289 2.5225 -10.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4153 3.3239 -10.7650 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 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 44 31 1 0 40 34 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 18 98 1 0 18 99 1 0 19100 1 6 20101 1 0 20102 1 0 24103 1 0 28104 1 0 30105 1 0 30106 1 0 31107 1 6 33108 1 6 35109 1 0 36110 1 0 38111 1 0 38112 1 0 42113 1 0 43114 1 0 44115 1 1 45116 1 0 49117 1 0 49118 1 0 50119 1 0 50120 1 0 51121 1 0 51122 1 0 52123 1 0 52124 1 0 53125 1 0 53126 1 0 54127 1 0 54128 1 0 55129 1 0 55130 1 0 56131 1 0 56132 1 0 57133 1 0 57134 1 0 58135 1 0 58136 1 0 59137 1 0 59138 1 0 60139 1 0 60140 1 0 61141 1 0 61142 1 0 62143 1 0 62144 1 0 63145 1 0 63146 1 0 64147 1 0 64148 1 0 65149 1 0 65150 1 0 66151 1 0 67152 1 0 67153 1 0 67154 1 0 68155 1 0 68156 1 0 68157 1 0 M END