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Showing structure for CHEM021227: Toltrazuril
68591 -OEChem-10091916023D 43 45 0 0 0 0 0 0 0999 V2000 6.3919 -0.4163 -0.9302 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0118 -2.6348 -0.6568 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 -1.9565 1.1649 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 -2.8606 -0.4443 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 2.4227 0.6662 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6309 1.6419 -0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -2.4455 0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8583 -2.4177 -0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 -0.3434 0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7369 -0.3731 -0.3254 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 -2.3617 0.1889 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1446 0.3773 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 2.2586 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 1.5652 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 1.7579 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 -0.1296 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5769 0.4079 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 0.5637 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -1.7516 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 3.5356 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8203 -1.7585 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 0.3385 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5898 1.7601 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 1.0582 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 1.8167 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9023 0.4364 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7769 0.3909 -1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8618 1.1494 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 -2.0317 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6864 1.9424 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 -1.0053 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 0.1747 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 4.3396 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 3.4130 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4859 3.8592 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 -3.3701 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3954 0.7355 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6908 -0.3245 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7431 1.1732 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 1.0222 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 2.3710 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 -0.1568 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 1.1957 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 17 2 0 0 0 0 7 19 2 0 0 0 0 8 21 2 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 0 0 0 0 25 28 2 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 68591 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 55 51 58 17 5 30 34 20 18 50 35 61 26 57 22 47 10 14 28 36 16 37 39 52 11 49 56 60 29 54 21 59 44 41 31 45 23 27 15 53 64 13 42 6 63 19 24 38 4 32 12 33 9 3 43 48 25 46 2 8 62 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.33 10 -0.42 11 -0.49 12 0.12 13 -0.14 14 -0.15 15 0.08 16 -0.15 17 0.69 18 -0.15 19 0.69 2 -0.34 20 0.14 21 0.69 22 0.3 23 0.08 24 -0.15 25 -0.15 26 0.1 27 -0.15 28 -0.15 29 1.25 3 -0.34 30 0.15 31 0.15 32 0.15 36 0.37 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.17 6 -0.57 7 -0.57 8 -0.57 9 -0.24 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 12 13 14 15 16 18 rings 6 23 24 25 26 27 28 rings 6 9 10 11 17 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 00010BEF00000001 > <PUBCHEM_MMFF94_ENERGY> 95.2178 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.598 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 10663816386302513284 10673678 19 10881409716639669706 10693767 8 18338790229918651547 11135609 99 18342174450227560798 11578080 2 16807269343182501535 117089 54 17700147504567727534 12596602 18 12679469672532488631 12760667 363 18343302535212187208 13402501 40 18413393150340428926 13533116 47 17988925625823324800 13782708 43 18131063874791139445 14216079 64 18412825806820105919 14251751 18 18412262809896097490 14294032 229 17387120967613499357 14347332 77 18187922825241076912 14866123 147 18269563736878561337 14910302 57 18335695031909141572 15183329 4 18408888429547012115 15352257 5 18411983555011433510 15475509 8 18259985981320013161 15510800 12 17988652831344791390 17492 89 17904205081170200123 17857418 61 18411141308072780202 18393751 57 11024107655296509957 19958102 18 18259977184857492319 2026 5 18272931631294468559 21033650 10 17095803209538095701 21130935 74 18200875192480644099 21267235 1 18115869784548828507 21279426 13 18408315584416124213 21315764 119 18040716961128740975 21641784 216 16081357536396223821 21682296 61 18410859888888459555 23522609 53 18051730765195347336 23559900 14 18269548498529481441 23569943 247 18337955584766391835 24771293 8 9943519717624147411 2747138 104 10663817546629797525 3004659 81 18186801396416145448 3103668 31 18041831810882317069 4073 2 18264208191774768568 439807 62 18409169883492108374 444769 64 18337682923383611145 463206 1 18408888451581394786 465052 167 18059859459275196340 5104073 3 17703795816395394752 5718773 13 18341049627982813374 57307002 182 14764337263418773258 59682541 35 10663820828295612965 59755656 215 18259982660967181322 59755656 520 18123190104400754473 6138700 20 18409450271778958407 6697151 62 17774422941347484209 7808743 9 9222937154874769660 86090 222 17131015134131932086 > <PUBCHEM_SHAPE_MULTIPOLES> 540.41 18.77 3.41 1.06 0.85 0.63 -0.05 15.74 3.39 1.28 0.29 0.93 -0.24 0.91 > <PUBCHEM_SHAPE_SELFOVERLAP> 1160.472 > <PUBCHEM_SHAPE_VOLUME> 302.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM021227: Toltrazuril
