HMDB0110403 RDKit 3D TG(i-19:0/a-17:0/13:0)[rac] 158157 0 0 0 0 0 0 0 0999 V2000 -6.7011 3.0048 -1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5786 1.7265 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9044 0.5570 -1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7743 -0.6995 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0746 -1.9367 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9363 -3.1807 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2321 -4.4300 -1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1043 -5.6644 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 -5.8407 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 -5.9543 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3299 -6.1377 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 -5.0113 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 -3.7141 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7392 -3.6557 -1.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 -2.5271 0.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 -1.2549 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 -0.1949 1.1031 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4598 1.1755 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 1.5417 -0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 2.8079 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 3.5080 -0.7113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 3.2732 -1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 4.6876 -1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 5.7428 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 5.9087 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 7.1109 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 7.0475 2.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 5.8599 3.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 6.0570 4.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 4.9599 5.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 3.6106 4.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 3.6781 3.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 2.3448 3.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8697 2.3853 2.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 1.0708 1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3195 -0.0244 2.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6924 -1.3509 2.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 -2.4368 3.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0781 -1.2484 1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 -0.2997 2.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7574 -0.6203 3.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0186 -0.8568 3.6104 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 -0.7299 4.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 -1.6580 4.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0322 -3.0932 4.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 -3.6513 3.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 -3.6176 1.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -2.3887 1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 -2.8592 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 -1.6033 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3664 -1.8833 -1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.5418 -2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 -0.7739 -3.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1453 -1.5099 -4.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 -0.8207 -5.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 -1.7105 -6.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 0.4902 -5.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 1.1655 -6.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7305 3.5803 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9823 2.7571 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4627 3.6397 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5281 1.6531 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2091 1.7076 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9736 0.6587 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2082 0.5550 -2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7600 -0.7499 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4835 -0.6329 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1670 -1.8674 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4339 -2.0304 -2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8657 -3.2631 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5157 -3.1620 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6397 -4.4158 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3307 -4.3396 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 -6.5321 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8448 -5.5562 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5956 -5.0220 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 -6.7897 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 -5.0997 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 -6.9133 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4391 -7.0853 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -6.3158 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 -4.9941 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 -5.3144 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 -1.2422 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 -1.0167 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4536 -0.3223 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8973 1.8876 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1486 1.1034 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 2.6822 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 2.8846 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 4.7754 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 4.9033 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 5.7070 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 6.7252 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 6.1394 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 5.0594 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 7.2137 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6661 8.0312 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3124 7.0825 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 7.9720 2.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 4.9042 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5819 5.8511 3.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 7.0044 4.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 6.2565 3.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 4.8451 5.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 5.1387 5.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 3.3892 3.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 2.8119 5.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 4.4531 2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0634 3.9569 4.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 1.5807 3.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 2.0869 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7782 3.1981 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6737 2.6353 3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 1.1347 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 0.7934 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -0.1626 3.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 0.2401 3.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9319 -1.6512 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -2.3069 3.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5617 -3.4193 2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8036 -2.4726 3.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5589 -2.2392 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0066 -0.8787 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6855 -0.5289 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 0.3355 4.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 -0.7996 5.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 -1.1998 4.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -1.5700 5.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -3.3795 5.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -3.6390 4.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 -3.1877 2.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -4.7428 3.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -4.3113 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 -4.1858 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -1.7621 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -1.8581 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 -3.4735 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 -3.4306 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 -0.9555 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5475 -1.0284 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 -2.4417 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8113 -2.4533 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 0.0757 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3592 0.0463 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2794 0.1557 -3.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5823 -1.4383 -2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -2.5132 -4.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9165 -1.5958 -5.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 -0.6946 -4.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4989 -1.3555 -6.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 -2.7719 -5.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2565 -1.7198 -7.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 0.2341 -6.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8251 1.1992 -5.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 0.9067 -5.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 0.7824 -7.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 2.2671 -6.4198 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 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 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 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 37 39 1 0 17 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 16 84 1 0 16 85 1 0 17 86 1 1 18 87 1 0 18 88 1 0 22 89 1 0 22 90 1 0 23 91 1 0 23 92 1 0 24 93 1 0 24 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 38120 1 0 38121 1 0 38122 1 0 39123 1 0 39124 1 0 39125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 56151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END