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Showing structure for CHEM008139: Bitertanol I
91656 -OEChem-10091909233D 48 50 0 1 0 0 0 0 0999 V2000 -4.1717 -0.2977 -1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 0.6581 -0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 -1.5545 0.2645 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -2.1294 -0.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4649 -3.5733 0.6918 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 1.6106 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8894 0.1415 0.0992 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3938 -0.1216 0.4185 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2355 2.0591 1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 2.6233 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9026 1.6627 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 0.5826 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 -2.3845 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 0.9314 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 0.1575 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 -3.3696 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 0.4291 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8024 0.8546 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 0.0805 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0052 0.3496 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7930 1.4538 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -0.8311 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 1.3774 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 -0.9073 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7826 0.1971 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4871 -0.5071 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 0.1378 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7265 1.3577 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 2.1274 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 3.0479 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 3.5995 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 2.3046 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6427 2.7991 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0809 1.4260 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3193 2.6595 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4726 0.9497 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 0.1046 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 -2.1085 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1662 1.2765 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 -0.1150 -2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 -4.1491 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2741 1.1326 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 -0.2533 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 2.3820 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -1.7013 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 2.2372 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4636 -1.8264 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8636 0.1376 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 37 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 16 2 0 0 0 0 5 13 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91656 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 43 62 64 18 21 26 27 68 51 36 55 65 22 15 69 61 67 16 63 39 28 23 31 40 49 32 60 52 14 50 45 34 46 56 29 19 8 12 59 11 70 10 58 33 66 35 38 17 9 13 53 41 54 24 25 20 3 57 44 7 30 6 42 2 5 37 4 48 47 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.68 12 0.08 13 0.04 14 -0.15 15 -0.15 16 0.37 18 -0.15 19 -0.15 2 -0.36 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 0.31 37 0.4 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 7 0.28 8 0.54 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 3 3 5 13 cation 3 4 5 16 cation 4 6 9 10 11 hydrophobe 5 3 4 5 13 16 rings 6 12 14 15 17 18 19 rings 6 20 21 22 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0001660800000001 > <PUBCHEM_MMFF94_ENERGY> 83.3407 > <PUBCHEM_FEATURE_SELFOVERLAP> 48.46 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 16988565693244789746 10906281 52 17846235331533733424 11045977 3 18202280334176317216 11315181 36 18411698833218782100 11405975 8 18337953497606957464 11796584 16 18413110572311529346 12107183 9 18263919952477949698 12236239 1 17821449062251558028 12293681 4 18131639979902770145 12500047 106 18412261752716938235 12597179 24 18202285766587578735 12616971 3 17022903489004714908 12788726 201 17774161184855117856 13583140 156 17987796444756237234 14251757 5 18411981373131377576 14790565 3 18193556670749300953 14840074 17 17385723586896432678 14844126 61 18266459995456692307 15183329 4 18408601440317648480 15250474 111 18262222409693867674 15484559 13 15220559632939213486 15537594 2 17313100835492275802 15849732 13 17821447954624561341 15927050 60 18411135801609150591 16994733 274 16557916607166730665 17093844 174 18202279247665499384 17844677 252 18268716189633467432 19141452 34 18259703415310333006 19489759 90 17846497023795899145 200 152 12607402178774518193 20511986 3 18335689555967809538 20554085 129 18058150753506771289 20600515 1 18338530693402813333 20681677 155 18334855030641921802 21236236 1 18412543245153255439 21424621 283 17987529113012446049 220451 1 18040716979215724252 23402539 116 18342452630093943173 23559900 14 18339356466101946008 23728640 28 18336269032702847315 249057 3 18334577932601213788 3633792 109 18265607689656710749 4015057 19 17988068010610958593 4073 2 18188773968016836514 5104073 3 18335413626094773136 5265222 85 18337121163220624086 5283173 99 18341891892117277160 5364581 5 18052807329065672872 5385378 56 18122633760638719401 559249 180 18410289207661790850 58260988 114 16371299946984353379 5924683 9 18268989950295137158 59755656 520 18410285909506391143 6328613 192 18411139160510537096 7226269 152 18130507448518917145 9981440 41 17846506915274594967 > <PUBCHEM_SHAPE_MULTIPOLES> 487.81 14.5 2.98 1.19 15.4 2.89 -0.03 -7.02 -1.19 -4.03 -0.28 -0.64 -0.03 -0.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 1045.938 > <PUBCHEM_SHAPE_VOLUME> 272.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008139: Bitertanol I
