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Showing structure for CHEM020755: Ambucetamide
10616 -OEChem-10091915043D 49 49 0 1 0 0 0 0 0999 V2000 0.1559 3.0378 -0.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0976 -0.5260 0.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 0.3636 0.3056 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 2.2868 -2.4528 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 0.6406 -0.7840 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0989 -1.0359 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 0.6781 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 -1.9625 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 0.4456 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 0.3286 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 -3.4304 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 0.7493 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 2.1067 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 1.0050 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 -0.6350 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7565 -4.3602 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9376 0.5544 1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0955 0.7181 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 -0.9220 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 -0.2454 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 0.2028 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 0.0675 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 -1.2460 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 -1.2760 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 1.7471 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 0.1628 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -1.7991 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -1.8534 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5364 -0.5948 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 1.0705 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -3.6616 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 -3.6175 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0512 1.7830 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2728 0.0968 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 1.7435 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 -1.1684 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 -4.2239 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 -5.4037 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -4.1770 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9139 -0.4787 2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9613 0.7802 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 1.2164 2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 1.2767 1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7538 -1.6729 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0162 3.2200 -2.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 1.5161 -3.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6861 -0.1464 1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7071 1.2754 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1283 -0.0078 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 13 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10616 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 12 30 44 10 57 58 13 22 46 7 59 49 34 60 15 42 43 61 50 9 62 40 16 18 39 52 21 55 5 6 27 1 38 19 53 17 45 54 56 28 36 33 24 2 48 47 11 29 8 41 23 32 3 51 26 14 25 37 35 20 31 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.57 10 -0.14 13 0.57 14 -0.15 15 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.28 3 -0.81 35 0.15 36 0.15 4 -0.8 43 0.15 44 0.15 45 0.37 46 0.37 5 0.47 6 0.27 7 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 16 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 cation 1 4 donor 6 10 14 15 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000297800000004 > <PUBCHEM_MMFF94_ENERGY> 56.155 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.52 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18341330002931269254 10906281 52 17968392177080675285 11578080 2 18124875659920381872 12507560 40 18270965622719511313 12633257 1 17822864185772799291 12892183 10 18200883863982613521 13140716 1 18118969332663565257 13540713 4 18119525427622465389 14178342 30 18340771541392557199 14252887 29 18334583399667170835 14863182 85 18336842938922460590 14955137 171 18336276724762050608 15209289 33 18201145667919353002 15422964 175 18189342281704103575 17980427 23 17131546266947154385 1813 80 17968104092434016244 20028762 73 18057037136758872766 20559304 39 18338251426582318981 22182313 1 18189892011531670167 22224240 67 18271799168165075946 2255824 54 18117574018185745149 23402539 116 17894898625352130568 23557571 272 17823704061963338390 2748010 2 18045211653083493527 3250762 1 17833257632935361124 3421961 26 18195537999593746171 465052 167 17530971318824039384 5104073 3 18127989524827510147 7097593 13 18340497690394052175 7495541 125 16515972574359566145 81228 2 17608090866722712005 > <PUBCHEM_SHAPE_MULTIPOLES> 410.47 9.75 3.4 1.61 1.02 4.3 -0.28 -1.75 7.59 -3.06 -1.76 -0.15 -0.73 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 820.432 > <PUBCHEM_SHAPE_VOLUME> 244.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020755: Ambucetamide
