HMDB0011155 RDKit 3D PA(P-16:0/18:2(9Z,12Z)) 114113 0 0 0 0 0 0 0 0999 V2000 -14.9194 -3.1286 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2733 -2.4104 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1854 -1.6265 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6403 -0.4937 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9304 -0.7622 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4450 0.4841 1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2067 0.7403 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1099 -0.2038 1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1622 0.4103 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9014 0.5902 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2787 0.2002 1.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6869 1.3392 2.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5756 2.1114 2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2453 1.5539 1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9037 0.4322 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1700 0.5400 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 -0.7415 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 -0.8087 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 -1.9083 -0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 0.3427 -0.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 0.4395 -0.6189 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2133 1.1989 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 1.4975 0.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 2.3110 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 2.4135 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 1.7406 1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5732 1.0398 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 0.0118 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 -0.7011 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3147 0.2580 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5333 -0.3798 -1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4465 -1.0193 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9263 -0.0123 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8806 -0.6013 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1458 -1.1206 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8264 -0.0089 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0336 -0.4233 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1690 -1.0340 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9310 -2.3431 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 0.9385 -1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 0.0971 -2.9488 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 0.6577 -4.3239 P 0 0 0 0 0 5 0 0 0 0 0 0 0.1722 0.8860 -5.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -0.4724 -4.7866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 2.1064 -3.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.4062 -2.6314 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3710 -4.1925 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8543 -3.3063 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1747 -1.7249 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7170 -3.1403 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3615 -2.3277 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5875 -1.2483 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9878 0.0996 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5090 0.2071 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7726 -1.0823 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2684 -1.6079 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2274 1.2275 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9227 1.7052 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7095 -0.5440 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4575 -1.1359 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5978 0.7169 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3144 1.0685 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4014 -0.4644 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8462 -0.4643 2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5575 2.0040 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3517 0.9318 3.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8675 2.6632 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4400 3.0085 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 2.4333 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7341 1.3369 2.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1423 -0.5962 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 0.3732 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5312 1.3495 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1756 0.7002 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 -1.5789 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 -0.6964 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -0.6336 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 2.1960 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2212 0.6001 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 2.8946 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 3.0831 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5222 2.4793 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 0.9090 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3371 1.7683 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9997 0.5728 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 0.3758 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6139 -0.7733 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0627 -1.4477 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8993 -1.2295 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7258 0.6535 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5948 1.1633 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1159 0.4294 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3014 -1.1448 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3570 -1.3541 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0139 -1.9154 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2606 0.9039 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0075 0.2729 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3997 -1.4857 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1293 0.1404 2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7846 -1.4634 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8728 -1.9538 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0556 0.8196 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1334 0.4982 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3852 0.4161 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6811 -1.2083 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9841 -1.1975 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6722 -0.3033 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9294 -2.2836 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0586 -2.8860 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8480 -3.0110 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 0.8672 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 1.9510 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5666 -0.2750 -5.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9414 2.6422 -4.8466 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 23 24 1 0 24 25 2 0 25 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 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 21 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 10 62 1 0 11 63 1 0 11 64 1 0 12 65 1 0 12 66 1 0 13 67 1 0 13 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 16 73 1 0 16 74 1 0 17 75 1 0 17 76 1 0 21 77 1 1 22 78 1 0 22 79 1 0 24 80 1 0 25 81 1 0 26 82 1 0 26 83 1 0 27 84 1 0 27 85 1 0 28 86 1 0 28 87 1 0 29 88 1 0 29 89 1 0 30 90 1 0 30 91 1 0 31 92 1 0 31 93 1 0 32 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 44113 1 0 45114 1 0 M END