HMDB0094475 RDKit 3D DG(i-22:0/18:0/0:0) 132131 0 0 0 0 0 0 0 0999 V2000 16.5618 -1.6112 1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0848 -0.3606 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9353 0.4959 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0614 0.9406 1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9097 1.7981 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0302 1.0382 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3961 -0.1771 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5050 0.1592 2.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3720 1.0770 1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5128 0.4526 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4275 1.4887 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5558 0.9913 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8217 -0.2493 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7229 -0.3915 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 -0.1509 1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7647 -0.4314 2.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 0.3648 2.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 0.2609 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 1.3157 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 -0.9324 0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 -1.0520 -0.5317 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4599 -1.9276 -1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 -1.4972 -1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 -1.5668 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 -1.6727 -1.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 -2.1213 -1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2423 -2.5059 -1.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 -2.1657 -3.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 -0.9787 -4.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 0.3113 -3.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2541 0.6688 -4.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4543 -0.0880 -3.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9087 -0.3398 -2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2210 0.9027 -1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7246 0.4515 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9650 -0.4126 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0491 0.3353 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2577 -0.5579 -1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3729 0.1613 -2.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9086 1.3532 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4934 0.8862 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0502 2.0216 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6362 1.5125 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7867 0.5561 1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2779 0.1328 3.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4375 -0.8168 3.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6262 -0.2004 2.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0968 -2.1448 2.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5434 -1.7896 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4014 -1.3689 2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2016 -2.4926 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6502 0.2109 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7090 -0.6201 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3784 1.3768 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3719 -0.1292 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7282 0.0508 2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6933 1.5992 2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3679 2.6278 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3485 2.2558 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6232 0.7861 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2453 1.7384 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8496 -0.7396 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2082 -0.8334 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0424 -0.7772 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0478 0.6193 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7551 2.0369 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7133 1.3081 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0584 0.2912 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9703 -0.4363 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9197 1.7961 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9799 2.4419 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2064 0.8494 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8165 1.8218 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4675 -0.6604 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5552 -1.1113 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3804 -1.4875 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 0.2072 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 0.9264 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7789 -0.7823 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -1.5538 2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1658 -0.3309 3.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 0.1136 3.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 1.4661 2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -0.0230 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 -2.0840 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 -2.9703 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 -0.9137 -2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 -2.5347 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1994 -0.8421 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9279 -2.2785 -3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -3.1274 -3.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 -1.1275 -5.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 -0.9470 -3.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 0.4176 -2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 1.1345 -4.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3814 1.7842 -3.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 0.7507 -5.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3358 0.4738 -4.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5161 -1.0613 -4.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 -0.9927 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9035 -0.8813 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 1.4984 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9327 1.5657 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0093 1.3215 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9380 -0.1420 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7629 -1.4238 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3299 -0.5629 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3469 1.2511 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7537 0.6636 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5342 -0.9876 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9336 -1.3845 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2167 -0.5777 -2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0283 0.4273 -3.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7792 1.7202 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2224 2.1925 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2830 0.1347 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7329 0.3848 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2277 2.7268 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7787 2.6366 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9096 2.3460 2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7852 0.9975 2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5977 1.1649 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5709 -0.2901 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4693 -0.3164 3.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6136 1.0354 3.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7634 -1.0354 4.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4034 -1.0045 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3908 0.1670 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0087 0.5905 3.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6281 -2.0653 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4719 -2.7733 3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0604 -2.6885 2.4395 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 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 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 46 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 21 84 1 6 22 85 1 0 22 86 1 0 23 87 1 0 24 88 1 0 24 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 37108 1 0 37109 1 0 38110 1 0 38111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 47127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 48132 1 0 M END