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Showing structure for CHEM060410: N1-imino(phenyl)methyl-3,5-bis(trifluoromethyl)benzene-1-sulfonamide
2804018 -OEChem-09192608463D 36 37 0 0 0 0 0 0 0999 V2000 -0.6164 -0.1106 -1.8831 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 2.3860 1.1497 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 3.2234 -0.6884 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 3.3218 1.1401 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3888 -2.3009 1.4282 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 -3.2220 1.5280 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5802 -3.3217 -0.3133 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 1.1039 -2.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6664 -1.4110 -2.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 -0.0348 -0.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 -0.1177 -2.3208 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -0.0651 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 1.1941 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 -1.2176 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 -1.2536 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 1.1581 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 0.0062 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 2.5025 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 -2.4875 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 -0.0417 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0026 0.0383 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6392 0.7160 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2577 -0.5630 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5308 0.7924 2.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1494 -0.4866 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7859 0.1911 2.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -2.2111 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 2.0899 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1356 0.0343 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 1.2007 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5638 -1.1140 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2488 1.3216 3.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1251 -0.9582 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5666 -0.0644 -2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9545 -0.1793 -3.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4799 0.2500 3.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 19 1 0 0 0 0 7 19 1 0 0 0 0 10 20 2 3 0 0 0 11 20 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 30 1 0 0 0 0 23 25 2 0 0 0 0 23 31 1 0 0 0 0 24 26 2 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 33 1 0 0 0 0 26 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2804018 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 1.5 10 -0.64 11 -0.85 12 -0.01 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 1.16 19 1.16 2 -0.34 20 0.41 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 36 0.15 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.65 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 10 donor 1 11 donor 1 8 acceptor 1 9 acceptor 6 12 13 14 15 16 17 rings 6 21 22 23 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 002AC93200000001 > <PUBCHEM_MMFF94_ENERGY> 50.1009 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.496 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18341894125595184044 10498660 4 15338847473304114081 10670039 82 16558206954976805153 10906281 52 18055631974938588672 11049842 53 16702310044134472486 11545043 162 17531524274599474751 11552529 35 18127406976601407887 11796584 16 16155661308431181498 12035758 1 18115570631281038778 12128747 34 17825661163097331077 12390115 104 17905329885844954580 12403259 118 17774444872256846129 12549972 3 17680400317663911573 12596602 18 18271811271984341627 12633257 1 18343302531328923567 12644460 14 18411976966768796398 12892183 10 18334577945343729901 13103583 49 18193849137016924555 13533116 47 18335147488235292635 13583140 156 18336257951765968237 13673619 4 17968665891373359142 13965767 371 17632287982624583400 14251764 30 18047484330665671918 14252887 29 17749110006300955197 14341114 328 17989494030696194635 14347329 18 16056615273702117913 14739800 52 16915637371833731936 14950920 106 18411705357543143667 15142526 21 17911234241231013808 15238133 3 17060339612845037826 15342816 4 14273740667888310439 15475509 8 17631467708927988422 15475509 84 18269556026884789729 15842332 3 17845635062482578303 16992787 43 18410582778247121406 17913733 40 18264478654481829368 1813 80 18057606461055164822 18785283 64 18259979405888119628 19377110 9 17988353879956189819 193927 3 16226343546872228263 1979834 28 17822300144581485093 20715895 44 17413045188554089257 21033648 29 17749102293009170525 21065201 7 16443616901238459095 21315763 87 17968664925527645451 21756936 100 17488462068974849884 21796203 349 18265333915672991330 21864079 5 16773511187381532361 22849341 161 18129947750372553750 23557571 272 16805314479573521677 23559900 14 16877939395688578239 31174 14 18334569114684981182 312425 54 18187097143980625291 3178227 256 18260827129580274400 341906 21 16200146591165447395 38570 142 18127145271358998364 437795 51 18261405446852775718 458136 41 18262231244293441268 5104073 3 18340503209653569899 621550 5 17824547366255244070 6823239 73 16588032294184525599 7288768 16 17552342698164287072 7808743 9 16702025330937204781 86090 222 17458639873577364283 960060 61 11169917212412953643 > <PUBCHEM_SHAPE_MULTIPOLES> 473.57 12.31 3.06 2.31 14.28 0.2 0.81 0.31 -7.87 -7.27 -1.2 2.08 -0.18 -1.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 1011.494 > <PUBCHEM_SHAPE_VOLUME> 267.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060410: N1-imino(phenyl)methyl-3,5-bis(trifluoromethyl)benzene-1-sulfonamide
