46873830 -OEChem-10081917073D 62 64 0 1 0 0 0 0 0999 V2000 1.3761 0.9316 -2.0186 P 0 0 2 0 0 0 0 0 0 0 0 0 3.4058 -0.2723 -0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 1.5427 -1.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -0.4303 -1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 -1.8119 2.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 -3.2970 2.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 1.5822 -1.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 4.0895 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 2.1886 1.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6505 1.4706 3.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 -2.2296 -2.8307 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 0.4234 -3.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1553 3.1679 1.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -1.0613 -2.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 1.8558 -1.6151 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9263 -0.3398 0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 -0.2386 -0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 -2.3192 0.5004 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6948 -4.3438 0.3356 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 0.1137 1.2168 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7923 -1.1267 2.0995 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7928 -2.0835 1.4468 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4751 -1.1116 -0.7754 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1936 -2.3986 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 2.6147 -0.8389 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5622 3.1379 0.4619 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1867 1.8902 1.0498 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7173 1.1895 -0.1891 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0327 1.0751 1.7636 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5632 2.0508 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 -1.4434 -2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 2.3238 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 -0.9502 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8855 -0.9407 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 -2.2757 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7319 -2.9739 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 0.6406 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4468 -0.8604 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 -1.6172 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 -2.9804 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 -3.0503 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 3.3651 -1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 3.6239 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 1.2862 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 1.5397 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0164 0.5955 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 1.2331 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 2.8390 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 2.0764 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 2.8896 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 -1.8965 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 -3.8618 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 4.8539 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 2.7298 2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 2.0955 3.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 -0.4114 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 -2.4568 -3.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 1.0738 -4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 3.9552 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -2.8358 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5105 -4.8616 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8602 -4.8800 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 15 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 23 1 0 0 0 0 5 21 1 0 0 0 0 5 51 1 0 0 0 0 6 22 1 0 0 0 0 6 52 1 0 0 0 0 7 30 1 0 0 0 0 8 26 1 0 0 0 0 8 53 1 0 0 0 0 9 27 1 0 0 0 0 9 54 1 0 0 0 0 10 29 1 0 0 0 0 10 55 1 0 0 0 0 11 31 1 0 0 0 0 11 57 1 0 0 0 0 12 58 1 0 0 0 0 13 32 1 0 0 0 0 13 59 1 0 0 0 0 14 31 2 0 0 0 0 16 34 2 0 0 0 0 17 28 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 34 1 0 0 0 0 18 36 2 0 0 0 0 19 36 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 32 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 33 35 2 0 0 0 0 33 56 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 46873830 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 70 54 64 72 76 10 51 62 12 28 30 43 37 60 52 24 32 74 47 58 66 82 48 61 44 21 34 23 9 33 16 71 25 57 81 80 8 31 22 79 73 17 11 4 27 46 56 59 78 36 5 19 14 53 40 77 42 26 45 38 67 3 49 65 20 7 68 15 39 69 75 35 6 29 63 55 41 13 2 50 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 47 1 1.51 10 -0.68 11 -0.65 12 -0.77 13 -0.68 14 -0.57 15 -0.7 16 -0.57 17 -0.47 18 -0.66 19 -0.85 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.62 25 0.28 26 0.28 27 0.28 28 0.58 29 0.28 3 -0.56 30 0.28 31 0.66 32 0.28 33 -0.04 34 0.84 35 -0.14 36 0.49 4 -0.55 5 -0.68 51 0.4 52 0.4 53 0.4 54 0.4 55 0.4 56 0.15 57 0.5 58 0.5 59 0.4 6 -0.68 60 0.15 61 0.4 62 0.4 7 -0.55 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 25 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 13 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 18 donor 1 19 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 11 14 31 anion 5 3 25 26 27 28 rings 6 17 18 33 34 35 36 rings 6 2 20 21 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 02CB3CE600000001 > <PUBCHEM_MMFF94_ENERGY> 82.8633 > <PUBCHEM_FEATURE_SELFOVERLAP> 127.064 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 17344343599982115984 11578080 2 17845956085544601865 12633257 1 18124296238893487688 12788726 201 18261406528994708203 14081887 123 18410564102695466745 14508693 111 17896882260203279987 14705955 166 17416421870060626601 14950920 106 18266158570535817872 15001296 14 18116172080740915975 17349148 13 17312818303225486416 17809404 112 17750494244332737743 17909252 39 18057071127551358118 21033648 29 17560797667666501519 21315764 371 18334295396266434248 23559900 14 17986398784471964605 392239 28 18191855928267097424 463206 1 18044382866567473867 613672 6 18268146642715820455 6823239 73 18272662216310643620 > <PUBCHEM_SHAPE_MULTIPOLES> 641.73 11.05 4.65 2.78 5.35 0.19 -0.92 -0.11 4.51 3.15 1.23 -4.32 0.1 0.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 1339.559 > <PUBCHEM_SHAPE_VOLUME> 363.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$