HMDB0007600 RDKit 3D DG(22:0/20:0/0:0) 138137 0 0 0 0 0 0 0 0999 V2000 15.6854 2.5999 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2800 1.4452 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8587 0.1419 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6400 -0.4013 1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2878 -0.6814 2.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4247 0.5103 2.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0451 0.1400 2.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3177 -0.8174 1.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1833 -0.1979 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4807 -1.0217 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0432 -1.3605 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4499 -2.1891 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0145 -2.5643 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1133 -1.3821 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 -1.7377 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3698 -2.5538 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0041 -3.0026 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 -2.0834 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 -1.0296 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -1.4775 -1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8758 -0.2031 -2.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 0.5540 -1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 -0.1124 -0.9818 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3304 1.8808 -1.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2881 2.7583 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 2.7412 0.2789 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2656 2.8933 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 4.0873 0.7975 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 1.4964 0.5936 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4233 1.4817 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 2.6581 1.5055 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1669 0.2746 1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6001 -0.5318 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4883 0.1131 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9905 1.2403 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0306 1.8317 -2.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5632 0.8526 -3.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5763 1.4577 -4.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7689 2.0781 -3.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7779 1.3221 -2.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3993 0.6080 -1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6656 0.0277 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3183 -0.9303 -1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5579 -1.5861 -1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5299 -2.4919 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1177 -1.9704 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9285 -0.7967 1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4321 -0.3167 2.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2375 0.8789 3.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7265 1.3277 4.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7359 2.2773 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6531 3.0650 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9215 3.4151 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2434 1.4600 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8344 1.7170 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9733 0.2097 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4546 -0.6131 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2122 -1.3938 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1730 0.2326 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8087 -1.4639 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3560 -1.2102 3.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2850 1.1841 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8847 1.1081 3.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2253 -0.4035 3.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4674 1.0439 3.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8477 -1.7648 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2897 -0.9202 2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7833 0.8493 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2382 -0.0376 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0364 -1.9761 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4730 -0.4511 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5181 -0.4119 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9732 -1.9528 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5546 -1.6373 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0390 -3.1356 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9498 -3.2102 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -3.2230 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2099 -0.8292 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3742 -0.7073 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 -2.4075 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 -0.7857 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 -3.4876 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8339 -2.0154 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 -3.7375 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -3.7034 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 -1.6148 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -2.7314 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 -0.1421 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5462 -0.5495 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 -1.9968 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 -2.1100 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6742 -0.4215 -3.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 0.4887 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 3.8089 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 2.5999 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 3.6129 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 2.0222 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 2.8102 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 4.5873 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 -0.3729 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1094 0.5994 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 -1.0327 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1606 -1.4387 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3909 0.4843 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8819 -0.7028 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 2.0172 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2266 0.7821 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5544 2.7050 -2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8697 2.2812 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8750 -0.0730 -2.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6615 0.6396 -3.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8906 0.7145 -4.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0044 2.2345 -4.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3511 2.5881 -4.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4393 2.9936 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3076 0.6531 -3.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5854 2.0691 -2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8175 -0.3478 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8276 1.1687 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3098 0.9284 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2721 -0.3442 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5327 -1.6953 -2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5756 -0.4607 -2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3433 -0.7515 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0422 -2.1310 -2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5007 -3.0891 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7800 -3.3334 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0609 -1.8495 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3446 -2.8368 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9143 0.0512 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0111 -1.0969 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3795 -0.0322 2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5429 -1.1388 3.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1316 1.7165 2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3131 0.6151 3.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1575 0.4910 5.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0295 2.1994 4.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5848 1.6315 5.3087 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 27 28 1 0 26 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 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 21 92 1 0 21 93 1 0 25 94 1 0 25 95 1 0 26 96 1 6 27 97 1 0 27 98 1 0 28 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 47131 1 0 48132 1 0 48133 1 0 49134 1 0 49135 1 0 50136 1 0 50137 1 0 50138 1 0 M END