HMDB0267565 RDKit 3D PA(i-14:0/20:4(6E,8Z,11Z,14Z)+=O(5)) 110109 0 0 0 0 0 0 0 0999 V2000 -15.0748 0.8323 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5622 -0.5851 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4617 -0.8547 -1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2115 -0.0967 -1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3993 -0.1598 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9400 0.3626 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3616 1.3494 1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1391 2.0395 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1523 1.8605 2.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0049 1.3131 2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4981 0.7721 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2487 1.5071 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1043 0.9150 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9658 -0.5210 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 -1.1164 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6366 -2.5378 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6631 -3.2426 0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3638 -3.2856 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 -3.6516 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 -2.4731 -2.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -1.6136 -1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -0.4862 -2.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 -2.0018 -0.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 -1.2808 -0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4578 -2.1810 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 -1.6050 0.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 -0.3958 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 0.2880 -1.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 0.0555 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8659 1.3969 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1185 1.5732 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1431 0.6917 -2.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4910 0.8372 -1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0033 2.2268 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3279 2.5153 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5624 1.9260 -1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7633 0.4663 -1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6258 -0.2033 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6380 0.3338 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0308 0.0722 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5022 -0.3794 2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 -1.1330 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 -0.4404 1.6519 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 -0.2494 3.2886 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.1742 -1.4069 3.8559 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 -0.1306 4.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 1.1494 3.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2992 1.5994 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7518 1.0391 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6942 0.9703 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4678 -1.0844 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4689 -1.1646 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8200 -0.8562 -2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1878 -1.9522 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5568 -0.5024 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3404 0.9804 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3622 0.1572 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2389 -1.2959 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8653 -0.0892 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8161 1.7096 2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8087 1.8946 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3561 3.1843 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4607 2.2445 3.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3289 1.2197 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3908 -0.3261 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2204 0.8981 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3487 2.5911 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1916 1.4799 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7740 -1.2029 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 -0.4892 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3766 -4.2205 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 -2.6434 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 -4.1338 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 -4.4352 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -2.8421 -3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 -1.8123 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 -0.3030 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2704 -3.1452 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -2.4780 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 0.1438 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2363 -0.7254 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7074 1.8125 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0137 2.1057 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 1.5231 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 2.6357 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8440 -0.3666 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3061 1.0587 -3.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1743 0.1037 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4148 0.5339 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9366 2.6329 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2783 2.9240 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2243 2.3443 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4193 3.6633 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4257 2.3571 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8218 2.3891 -2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2849 -0.1134 -2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9163 0.3026 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7819 -1.3078 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6243 -0.0847 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5220 1.4251 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0119 -0.7943 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3475 0.9594 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7732 -0.0981 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8624 -1.4345 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4372 -0.4245 2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0462 0.2005 2.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 -0.5004 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -2.0850 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -0.0140 5.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8257 1.3894 2.7511 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 2 0 13 14 1 0 14 15 2 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 39 41 1 0 24 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 47 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 13 68 1 0 14 69 1 0 15 70 1 0 18 71 1 0 18 72 1 0 19 73 1 0 19 74 1 0 20 75 1 0 20 76 1 0 24 77 1 6 25 78 1 0 25 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 34 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 37 96 1 0 37 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 40101 1 0 40102 1 0 40103 1 0 41104 1 0 41105 1 0 41106 1 0 42107 1 0 42108 1 0 46109 1 0 47110 1 0 M END