HMDB0093611 RDKit 3D DG(16:0/0:0/i-12:0) 96 95 0 0 0 0 0 0 0 0999 V2000 13.0354 -1.8336 1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4462 -2.1386 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9430 -0.8493 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8900 -0.2725 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3056 0.9999 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2875 1.5056 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1818 0.5328 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 0.1919 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8256 1.4871 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0228 1.2362 -1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8647 0.2964 -1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 0.8737 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7547 -0.0295 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 -0.3169 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 -1.2148 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0728 -0.4943 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9319 -1.1475 0.6871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 0.8590 0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 1.6180 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1306 1.5633 0.7350 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9110 2.3324 1.6096 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 2.0960 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 2.1183 -1.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2292 0.9459 -1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 -0.1629 -1.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5897 1.0387 -1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3017 -0.2773 -1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5274 -0.8524 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2616 -2.1775 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6021 -2.0541 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5247 -1.0750 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7356 -1.5441 0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5821 -0.6847 1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9857 -0.4298 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5812 0.4600 2.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1775 0.3385 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5533 -0.8756 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 -1.8279 2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7537 -2.6437 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1738 -2.6224 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6146 -2.8552 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5970 -1.0230 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7758 -0.1195 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3487 -0.1634 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0910 -1.0443 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0665 1.7809 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8484 0.7665 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8376 1.5690 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9443 2.5366 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4345 1.0213 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5601 -0.3662 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 -0.3185 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5944 -0.4861 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2641 1.9602 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 2.1937 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6968 0.7337 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 2.1996 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 0.2330 -2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2272 -0.6961 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 1.8829 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 1.0252 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 -0.9989 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 0.3774 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 0.6032 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 -0.7861 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 -2.1327 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 -1.5041 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 2.6873 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 1.3150 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4834 0.5177 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 2.8601 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 3.1025 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 1.4428 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 1.7858 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5092 1.3967 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3047 -0.1924 -2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7361 -1.0450 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5983 -1.0523 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0921 -0.1102 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2721 -2.6246 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6434 -2.8266 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1065 -3.0524 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5481 -1.7977 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1209 -0.0681 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4783 -1.1352 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0715 -2.6242 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7178 -1.6068 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0662 0.3185 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6188 -1.0787 2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5746 -1.3689 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6350 0.7029 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4712 -0.0622 3.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0026 1.4101 2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2628 0.8870 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9441 1.1419 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6049 -0.2814 -0.7890 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 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 34 36 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 5 46 1 0 5 47 1 0 6 48 1 0 6 49 1 0 7 50 1 0 7 51 1 0 8 52 1 0 8 53 1 0 9 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 11 58 1 0 11 59 1 0 12 60 1 0 12 61 1 0 13 62 1 0 13 63 1 0 14 64 1 0 14 65 1 0 15 66 1 0 15 67 1 0 19 68 1 0 19 69 1 0 20 70 1 6 21 71 1 0 22 72 1 0 22 73 1 0 26 74 1 0 26 75 1 0 27 76 1 0 27 77 1 0 28 78 1 0 28 79 1 0 29 80 1 0 29 81 1 0 30 82 1 0 30 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 36 96 1 0 M END