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Showing structure for CHEM018966: Idrocilamide
23397 -OEChem-10131908473D 27 27 0 0 0 0 0 0 0999 V2000 -4.6851 1.4583 -1.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9771 -1.7969 0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 0.3595 0.6105 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 0.0427 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 -0.2883 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8197 0.1302 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 -0.7808 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 -0.5968 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 0.0023 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 0.9522 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 -1.0351 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 1.4313 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 -0.5559 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6308 0.6773 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5948 0.7731 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 -0.9605 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 1.3337 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8861 -0.1010 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3635 -0.5550 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 -1.8486 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 1.0759 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 1.5686 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 -1.9990 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9073 2.3888 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0673 -1.1429 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6492 1.0496 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7341 1.6457 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 27 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 2 3 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23397 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 3 18 16 7 17 19 15 4 12 9 2 13 10 6 14 5 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 17 0.37 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.4 3 -0.73 4 0.3 5 0.03 6 0.28 7 -0.18 8 0.62 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 6 5 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 00005B6500000001 > <PUBCHEM_MMFF94_ENERGY> 27.5164 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.375 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18335137630884226375 10680689 15 18114468937430184651 11471102 20 18202286905386433624 11543360 7 16988556931363786307 12500047 106 18335421304647342058 12596602 18 13912332261370536901 13675066 3 17967541185234906915 14252887 29 11314302837246653664 15242439 84 18411425007594643382 15375358 24 18410858775985586034 17834072 33 17917990611397338487 17834072 8 18343309162868750302 18186145 218 18411423911987618987 200 152 16774081769243691371 20279233 1 18342184379426823914 20300324 65 16917072148698388593 20432913 95 8214141867550717261 20645477 56 18334577975128568571 20645477 70 17988652865303745534 212847 35 18040996224571710328 21503847 285 16950571008174704356 22289505 5 18412822456788014540 231179 274 18334011687832538570 23402539 116 18408315601253206127 23402655 69 18131070428542013484 23559900 14 18272092703948147026 29717793 49 16702026344143298404 3060560 45 17846223254697204870 3545911 37 18341336672830266098 4028521 119 18408602548313787185 522135 26 18273500061540846818 542803 24 16008751320531343366 633830 44 17385726945555492314 69090 78 18201720660650095679 > <PUBCHEM_SHAPE_MULTIPOLES> 271.39 11.19 1.34 0.89 6.51 0 -0.13 -2.78 -2.56 -0.37 -0.04 0.55 -0.12 0.98 > <PUBCHEM_SHAPE_SELFOVERLAP> 551.47 > <PUBCHEM_SHAPE_VOLUME> 157 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018966: Idrocilamide
