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Showing structure for CHEM018885: Sulazepam
17931 -OEChem-10091913443D 33 35 0 0 0 0 0 0 0999 V2000 -0.2381 -4.4800 0.8029 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 3.6817 -0.1395 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 0.9645 -0.5779 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 1.7446 1.0817 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 -0.5057 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -0.3311 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 0.6314 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 1.8951 1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 2.1086 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 0.4978 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -1.7898 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5429 -1.4903 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 1.0078 -1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 -2.9134 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 -2.7644 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 -0.2997 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 1.1720 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 -0.4248 -1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1827 1.0471 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4941 0.2486 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 2.7593 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 1.0390 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -1.9170 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 -1.4270 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9601 0.2790 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2503 1.9869 -2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 0.8027 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 -3.6290 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 -0.8125 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6408 1.7925 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 -1.0408 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9722 1.5701 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5255 0.1522 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17931 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 0.09 11 -0.15 12 -0.15 13 0.3 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 -0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.48 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.7 5 0.09 6 0.12 7 0.28 8 0.31 9 0.38 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 4 acceptor 6 10 16 17 18 19 20 rings 6 5 6 11 12 14 15 rings 7 3 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0000460B00000002 > <PUBCHEM_MMFF94_ENERGY> 90.6721 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.384 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 17191286968247490563 107951 10 18268724826210988807 11578080 2 15298509861608613796 11582403 64 16549675857004273032 11640471 11 17603579734070519340 12054548 360 17618511320886940630 121448 382 18341324526710368720 12173636 292 18337392647433673157 12532896 13 18341059497147610192 12714826 92 18116719718735383451 12730499 353 17977961077092126001 12788726 201 18337668727889235890 13140716 1 17905333175309524210 13294875 104 17909818847991093584 133893 2 17536860088607224099 13583140 156 17240485814465242464 14181834 199 17610885812426920651 14790565 3 18411427215530321097 15463212 79 18186516614177596872 15475509 35 13540741406273674581 16752209 62 18262223529888781186 167882 2 17686904912426147069 16945 1 18409445929208001233 17134986 127 18049444742612054084 17357779 13 18054213603993953735 17921350 177 14887819165952244870 18186145 218 18340771433970798204 18785283 64 17471304950544151801 19049666 15 18272377472980092422 19591789 44 18268441139632185891 200 152 16487538044293049820 20510252 161 18340206387798724635 20600515 1 17908165491477059803 20645476 183 18040992951305600783 21285901 2 18059021695238097015 21330990 113 18263669349646814139 21452121 199 17324640475812674854 21665056 4 18336837402772854298 22907989 373 18263658422711787252 23419403 2 17413576587123086217 23526113 38 17846769715812292640 23557571 272 18194962070375360668 23559900 14 18342735235406272544 2748010 2 17695330860924637729 46194498 28 16396292061096156615 5845 1 9727055483319238986 7364860 26 17545602249355922105 81228 2 18268726075988365058 84936 182 17908698436710011896 8809292 202 18342462594528404258 9709674 26 18131358505516363684 > <PUBCHEM_SHAPE_MULTIPOLES> 407.35 6.17 4.42 1.26 6.61 3.75 0.2 -3.67 2.36 -3.93 -1.29 -0.03 -0.25 0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 867.921 > <PUBCHEM_SHAPE_VOLUME> 228 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018885: Sulazepam
