HMDB0298414 RDKit 3D DG(i-12:0/18:2(9Z,11E)+=O(13)/0:0) 97 96 0 0 0 0 0 0 0 0999 V2000 11.8242 1.9888 -0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8601 0.8874 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9867 0.1184 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7642 -0.5496 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1267 -1.6138 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6382 -1.3780 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2825 -1.8350 -2.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4174 -0.6327 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6242 -0.0939 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 0.6271 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 1.1916 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 1.1421 1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6691 0.4469 1.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3979 1.1997 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 0.5554 2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 1.3707 1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 0.7515 2.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 -0.6648 2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 -0.8265 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -0.7572 -0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 -1.0596 0.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 -1.2102 -1.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6432 -2.6521 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 -2.9342 -2.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 -0.2403 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 -0.3056 -1.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9207 -0.1146 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0434 0.1853 1.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3173 -0.2220 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3138 -0.5886 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4351 0.3531 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4843 -0.1077 -2.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8530 -0.2183 -1.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2863 1.1232 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6704 1.0877 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7338 0.1254 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1426 0.1632 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0976 -0.2544 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2791 -0.6713 2.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4269 2.1526 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9659 1.7973 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2367 2.9705 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8493 1.4612 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7084 0.2392 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2896 0.8581 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8527 -0.5868 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0491 0.2656 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0175 -1.0242 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3088 -2.1403 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9043 -2.4537 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1266 -0.5011 -2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9010 -0.2256 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2093 0.7126 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7430 1.7120 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7653 0.6651 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7891 2.2024 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5657 -0.5812 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8836 0.3386 2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4916 2.2438 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 1.2713 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 0.5878 3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -0.4832 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 2.3990 2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 1.4721 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 1.3618 2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 0.8141 3.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3505 -1.0260 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 -1.3532 2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 -1.1135 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -2.9003 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 -3.2801 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 -2.4976 -3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 0.8194 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 -0.4205 -2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3243 -1.0401 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6214 0.6954 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3034 -0.6845 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1028 -1.6218 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4688 0.3115 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6848 1.3765 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1618 -1.0715 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5235 0.6429 -3.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8336 -1.0061 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5517 -0.4767 -2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6197 1.5355 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3146 1.8308 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4366 0.8551 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8803 2.1066 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0327 0.4128 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5068 -0.9071 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3649 1.2144 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6018 -0.9917 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3139 0.6771 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0300 -0.6566 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7981 -0.0787 3.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8458 -1.6657 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3545 -0.7059 2.4596 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 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 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 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 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 37 39 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 2 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 5 50 1 0 8 51 1 0 9 52 1 0 10 53 1 0 11 54 1 0 12 55 1 0 12 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 15 61 1 0 15 62 1 0 16 63 1 0 16 64 1 0 17 65 1 0 17 66 1 0 18 67 1 0 18 68 1 0 22 69 1 6 23 70 1 0 23 71 1 0 24 72 1 0 25 73 1 0 25 74 1 0 29 75 1 0 29 76 1 0 30 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 32 81 1 0 32 82 1 0 33 83 1 0 33 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 36 89 1 0 36 90 1 0 37 91 1 0 38 92 1 0 38 93 1 0 38 94 1 0 39 95 1 0 39 96 1 0 39 97 1 0 M END