HMDB0263403 RDKit 3D PA(PGJ2/16:1(9Z)) 115115 0 0 0 0 0 0 0 0999 V2000 15.1069 2.9058 2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9713 2.5086 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3233 1.2620 1.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1641 0.7757 1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0749 1.8109 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9071 1.3135 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3023 0.0991 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2548 -1.0260 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7654 -1.2327 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7877 -1.7148 -2.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6019 -0.8991 -2.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6602 -0.6878 -1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 0.1270 -2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 -0.5653 -3.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 -1.9029 -2.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1866 -1.8138 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6192 -1.7305 -0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8303 -1.8193 -1.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 -1.7411 -0.8438 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0357 -3.0063 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 -3.0496 0.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 -2.9117 1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 -2.7226 1.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 -2.9607 2.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2925 -3.2358 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 -2.1908 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1371 -2.5460 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 -1.7941 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1378 -0.5144 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5824 0.5859 0.4497 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7397 0.7040 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5035 1.1457 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8611 1.3384 -1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7582 2.0705 -1.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9599 0.4067 -0.1117 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0577 0.7481 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9219 -0.2455 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0778 -0.0373 1.9944 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0119 1.1016 2.7509 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3421 -0.2480 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5655 0.6373 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6085 2.0732 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8521 2.9524 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1652 2.5550 -1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 -0.4893 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9336 0.5827 -0.8197 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 2.0761 -0.9283 P 0 0 0 0 0 5 0 0 0 0 0 0 0.9561 2.9476 -1.8825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4028 1.8231 -1.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 2.8698 0.5675 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0590 3.0586 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8351 3.8397 2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2660 2.1316 3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2675 3.3623 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4268 2.2966 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0905 0.4578 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0340 1.4410 2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7660 -0.1241 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4699 0.4825 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4654 2.7710 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6623 2.0291 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1153 2.1273 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0971 1.3444 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8595 0.0884 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7789 -1.9015 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5500 -2.0877 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -0.3627 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3252 -1.9345 -3.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4795 -2.7619 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8777 0.1244 -3.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0456 -1.3559 -3.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1081 -0.0329 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2754 -1.6139 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7617 0.2906 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 1.1049 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8214 0.0897 -3.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 -0.5974 -4.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -2.3742 -3.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 -2.5873 -2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -1.6717 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 -3.1309 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -3.8798 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 -3.7813 3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 -2.0028 3.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9906 -3.2202 2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3353 -4.2422 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1293 -2.3226 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 -1.1795 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2828 -3.4925 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1948 -2.1087 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9379 -0.5029 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1942 -0.1831 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5318 1.5821 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 0.4970 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1987 1.3453 -2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0829 -0.5984 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1788 1.7251 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7956 -1.2356 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9986 -0.8941 2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1888 0.9966 3.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4424 -1.3085 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2179 -0.0820 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5571 0.3509 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8329 0.4624 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4159 2.2498 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6541 2.3758 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9990 2.8530 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8887 4.0149 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8027 1.9306 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7197 3.4972 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9649 2.0204 -2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -0.3636 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4357 -0.3535 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 2.6785 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 2.3335 1.2435 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 2 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 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 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 19 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 35 30 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 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 19 80 1 1 20 81 1 0 20 82 1 0 24 83 1 0 24 84 1 0 25 85 1 0 25 86 1 0 26 87 1 0 26 88 1 0 27 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 1 31 94 1 0 32 95 1 0 35 96 1 6 36 97 1 0 37 98 1 0 38 99 1 1 39100 1 0 40101 1 0 40102 1 0 41103 1 0 41104 1 0 42105 1 0 42106 1 0 43107 1 0 43108 1 0 44109 1 0 44110 1 0 44111 1 0 45112 1 0 45113 1 0 49114 1 0 50115 1 0 M END