HMDB0005021 RDKit 3D Quetiapine 52 55 0 0 0 0 0 0 0 0999 V2000 6.0550 -0.6919 -1.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 -0.2021 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5379 1.2057 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 1.5695 0.6614 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1855 1.3946 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 0.0810 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 0.1610 -0.2644 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 1.0242 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 0.2885 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 -0.2817 -0.0563 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0309 -0.1689 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 1.0026 -0.2526 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8116 1.5074 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 2.8648 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0906 3.5476 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2341 2.8768 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1567 1.5410 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9489 0.8680 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2119 -0.8319 -1.2043 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9624 -1.8559 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4459 -3.1325 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 -4.0973 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 -3.7075 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8939 -2.4118 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7132 -1.4526 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 -0.9461 -1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -1.1266 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 0.0596 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6627 -0.8412 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8933 -0.2918 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3780 1.4810 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8673 1.8761 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 1.6231 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 2.2301 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 -0.7872 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2173 -0.0132 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 1.4949 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 1.8278 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 1.0601 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 -0.4511 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9829 3.3507 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1609 4.6163 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1625 3.4327 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0880 1.0352 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4431 -3.4264 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9690 -5.1135 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -4.4725 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 -2.1896 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -1.8928 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 -0.2157 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 -1.7463 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 -1.6724 0.4656 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 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 10 26 1 0 26 27 1 0 27 7 1 0 25 11 1 0 18 13 1 0 25 20 1 0 1 28 1 0 2 29 1 0 2 30 1 0 3 31 1 0 3 32 1 0 5 33 1 0 5 34 1 0 6 35 1 0 6 36 1 0 8 37 1 0 8 38 1 0 9 39 1 0 9 40 1 0 14 41 1 0 15 42 1 0 16 43 1 0 17 44 1 0 21 45 1 0 22 46 1 0 23 47 1 0 24 48 1 0 26 49 1 0 26 50 1 0 27 51 1 0 27 52 1 0 M END