HMDB0285618 RDKit 3D PC(14:0/LTE4) 141140 0 0 0 0 0 0 0 0999 V2000 4.0563 -3.5230 6.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5012 -4.4744 5.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -4.3905 5.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 -5.3423 4.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 -5.2328 4.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4981 -3.8907 4.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 -3.6038 3.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 -4.6493 2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1255 -4.6043 2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8509 -4.3631 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 -4.1143 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0190 -3.8627 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4297 -3.6145 -2.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2010 -3.3613 -3.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 -3.1020 -4.7901 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4393 -1.2745 -4.9161 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2913 -0.7052 -3.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 0.7209 -3.9222 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1176 0.7368 -5.1849 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 1.2245 -2.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 1.2348 -3.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 1.6970 -1.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 2.1952 -0.5740 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1323 1.4314 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 0.0520 0.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 -0.3049 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 0.6141 0.7211 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 -1.6450 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5104 -1.7558 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -1.6436 2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7832 -1.7337 2.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7153 -0.6054 2.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 0.7100 3.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9473 0.7023 4.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 1.9679 5.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 2.1937 4.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 3.4416 5.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 3.5831 4.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9446 2.4045 4.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1366 2.2869 6.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 3.6745 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1776 4.0788 0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 5.7298 1.0717 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.9790 5.8749 2.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 6.3415 -0.0641 O 0 0 0 0 0 1 0 0 0 0 0 0 1.0424 6.5730 0.9405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 7.8648 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 8.5866 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 8.0093 -0.5113 N 0 0 0 0 0 4 0 0 0 0 0 0 2.9939 6.5874 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 8.7481 -1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5075 8.1462 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 -3.7732 -5.0702 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6196 -5.1717 -4.8623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 -3.7317 -6.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 -2.3513 -7.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 -2.4381 -8.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 -1.0724 -9.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 -0.8382 -10.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 0.0139 -8.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 -3.0869 6.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2337 -4.0324 7.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3606 -2.6899 7.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8525 -5.4812 6.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9759 -4.2068 4.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 -3.3385 5.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -4.7432 6.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6747 -6.3748 5.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 -5.2494 3.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5231 -6.0872 4.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3315 -5.3622 5.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 -3.0436 5.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 -2.5857 3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -4.3411 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 -5.6544 2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 -4.7837 3.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 -4.3512 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2166 -4.1214 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0824 -3.8619 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -3.6383 -2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2674 -3.3449 -3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4147 -3.3726 -5.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -1.3449 -3.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 -0.7785 -2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 1.3462 -4.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 1.7077 -5.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 0.6558 -4.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 2.1360 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6749 1.8363 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 1.4866 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 -1.8074 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 -2.4149 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 -0.9902 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -2.7401 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 -2.5100 2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 -0.7419 2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 -2.6966 2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 -1.8257 4.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6420 -0.7856 3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 -0.5115 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 0.9639 2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 1.5294 2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9545 0.5935 5.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 -0.1407 4.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 1.8402 6.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0201 2.8243 5.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 1.2810 4.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 2.3321 3.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 3.3259 6.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 4.3105 4.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 3.5687 3.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5665 4.4922 4.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 2.6424 4.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 1.4761 4.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 3.3292 6.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0562 1.7147 6.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 1.8551 6.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 3.7132 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 4.2967 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 7.9861 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 8.4243 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 9.6235 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 8.7770 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 6.3355 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 6.3071 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1953 6.0461 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 9.3399 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 9.3844 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 7.9897 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5431 7.4096 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 7.8208 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 9.1595 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 -3.4716 -4.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 -5.3290 -5.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6451 -4.3286 -7.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 -4.2396 -6.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 -1.7710 -6.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 -1.8656 -7.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 -2.9739 -9.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 -3.0011 -8.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 0.6021 -7.9535 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 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 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 23 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 43 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 49 52 1 0 15 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 10 77 1 0 11 78 1 0 12 79 1 0 13 80 1 0 14 81 1 0 15 82 1 6 17 83 1 0 17 84 1 0 18 85 1 6 19 86 1 0 19 87 1 0 23 88 1 6 24 89 1 0 24 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 35105 1 0 35106 1 0 36107 1 0 36108 1 0 37109 1 0 37110 1 0 38111 1 0 38112 1 0 39113 1 0 39114 1 0 40115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 47120 1 0 47121 1 0 48122 1 0 48123 1 0 50124 1 0 50125 1 0 50126 1 0 51127 1 0 51128 1 0 51129 1 0 52130 1 0 52131 1 0 52132 1 0 53133 1 1 54134 1 0 55135 1 0 55136 1 0 56137 1 0 56138 1 0 57139 1 0 57140 1 0 60141 1 0 M CHG 2 45 -1 49 1 M END