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Showing structure for T3D1698: Carbonyl cyanide-p-trifluoromethoxyphenylhydrazone
3330 -OEChem-09292114263D 23 23 0 0 0 0 0 0 0999 V2000 3.7995 -0.4268 1.4892 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 0.1114 0.4241 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -1.6990 -0.1540 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 0.3475 -0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 0.7058 -0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 -0.4040 -0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1466 -2.5461 -0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0337 2.0168 0.4461 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 0.6149 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 0.4350 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 1.7689 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 -0.6291 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7136 1.6790 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 -0.7190 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 -0.4298 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 -0.2818 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 -1.5334 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5189 0.9897 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1253 2.7443 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 -1.5485 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 2.5813 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 -1.6934 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 1.6279 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 16 2 0 0 0 0 7 17 3 0 0 0 0 8 18 3 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3330 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 20 8 14 6 16 9 21 15 3 19 7 13 4 17 5 12 10 2 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.34 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 1.3 16 0.66 17 0.45 18 0.45 19 0.15 2 -0.34 20 0.15 21 0.15 22 0.15 23 0.4 3 -0.34 4 -0.36 5 -0.46 6 -0.49 7 -0.56 8 -0.56 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 9 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 00000D0200000001 > <PUBCHEM_MMFF94_ENERGY> 54.1174 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.448 > <PUBCHEM_SHAPE_FINGERPRINT> 10912923 1 18114185258607678285 11401426 45 18343864398723518517 11405975 8 18412268350435908953 12236239 1 18333733520518748516 12596602 18 18343579659803499362 12670543 26 7925643227968381952 13167823 11 18335420201035717771 13675066 3 17846780710822958269 13760787 5 17240208745897643453 13862211 1 18334009510421756714 14252887 29 17632307765148587806 15196674 1 18410858784638811221 15788980 27 18186524302094982697 17862501 102 18410855490472663643 18186145 218 13984668087510410405 200 152 18343301479035055437 20028762 73 18057603359635811191 20281475 54 18334016111817873053 20645477 70 18187646946453616342 21267235 1 18338243751043211855 21421861 104 17679582229488608467 21637258 2 17095787864173211482 23402539 116 18335699438270956021 23559900 14 18200884954561545334 23622692 118 18269829977864241999 26918003 58 18273214179711555657 3286 77 18336827614711101173 4214541 1 18410858763717823645 4463277 17 18410295809416863028 465052 167 18336270140529960038 5104073 3 18341336686205986953 559249 180 18408319965610073515 573450 72 18408038511875857081 59755656 520 16732704948690501409 76465 3 18113890572253497418 > <PUBCHEM_SHAPE_MULTIPOLES> 322.82 12.45 1.94 0.76 1.95 0.17 0.11 3.82 2.22 2.31 0 -0.51 0.02 -0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 675.213 > <PUBCHEM_SHAPE_VOLUME> 180.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1698: Carbonyl cyanide-p-trifluoromethoxyphenylhydrazone