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Showing structure for CHEM018454: Dazoxiben
53001 -OEChem-03112019473D 29 30 0 0 0 0 0 0 0999 V2000 0.8722 -1.1528 -0.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6632 1.6891 -0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 -0.0337 1.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4369 -0.2211 0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 1.6494 1.1023 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 -1.6282 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 -1.8734 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 -0.7403 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 0.7039 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 0.3748 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1632 -1.4791 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 0.4202 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 0.1033 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -1.0573 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1939 0.8421 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 1.8611 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 0.5421 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -1.9183 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 -2.2029 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 -2.9433 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 -1.5551 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 0.4825 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8008 -0.1512 2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -2.4032 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 0.9993 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0458 -1.6503 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 1.7513 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 2.8359 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5727 1.9769 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 17 1 0 0 0 0 2 29 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 16 2 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 15 2 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53001 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 64 8 42 90 70 83 91 38 62 3 60 68 9 46 29 22 32 92 5 26 61 52 4 35 54 7 82 16 43 14 19 56 80 33 17 57 12 47 25 63 27 37 78 13 87 65 67 36 77 58 48 40 18 73 53 30 21 6 28 11 71 86 20 10 69 31 74 34 89 59 45 39 76 51 23 72 15 49 2 41 85 81 55 44 75 84 24 79 88 66 50 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.36 10 0.04 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 0.08 17 0.63 2 -0.65 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.5 3 -0.57 4 0.05 5 -0.57 6 0.26 7 0.28 8 0.08 9 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 17 anion 3 4 5 10 cation 5 4 5 9 10 16 rings 6 8 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000CF0900000001 > <PUBCHEM_MMFF94_ENERGY> 41.0527 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.578 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17346314946720015688 11132069 177 18186236247054489863 122479 349 18410854377854802254 12363563 72 8214155083317827474 12633257 1 17386277796559628416 12670543 26 10519711038809116051 13237642 15 18260838102762487427 13675066 3 17822300046118899527 1420 369 12901542438198904240 14251764 38 18126566717557567809 14787075 74 18342457075896531123 14848160 33 7925918075578511248 15239154 128 18272371958046762633 15342168 16 18341050812813311156 1798214 20 9151178649163073312 1798214 55 18343016731346220672 18186145 218 18343300349432543006 193927 3 11602812467834695160 22646028 28 12035442831274945600 22854114 59 18409168800817315431 22959321 60 18409171042732455651 23559900 14 17968668098712288254 32948 21 12175631646143058051 33382 64 10881988051092690101 4072396 5 16153704289724181555 4463277 69 10953456319249801458 449060 50 18412268328723448451 449060 62 18413110558867166134 474 4 18411982468342282162 49207404 50 18260553337513871194 4990 188 11167934741213248167 5104073 3 18188778241113625067 5374978 207 17603587421718867023 573450 72 14490471959312603301 7808743 9 18048600610457129516 8988823 20 14562816619952856575 90316 7 16732978708930184453 94968 8 8646772214201371832 960060 61 10879991380477344552 > <PUBCHEM_SHAPE_MULTIPOLES> 322.28 10.16 1.89 1.1 3.23 0.09 0.08 -4.79 2.97 -1.14 -0.01 -0.28 -0.17 0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 687.185 > <PUBCHEM_SHAPE_VOLUME> 181.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018454: Dazoxiben
