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Showing structure for CHEM032894: BL V
10002448 -OEChem-03242307403D 47 50 0 0 0 0 0 0 0999 V2000 1.7555 -2.3330 -0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 2.2643 0.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 1.8056 -0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 -2.9519 -0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1949 0.8319 0.3012 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5513 -1.9096 0.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9869 -1.3906 -0.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 2.2974 -2.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8866 1.6883 2.3185 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3027 -0.1180 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -1.3992 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 -0.2891 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 0.9789 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 -0.5652 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 -1.6622 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 -1.6706 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 0.7372 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 0.5665 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 -0.7803 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2014 -2.2515 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 0.0029 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2928 -1.3817 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 -0.9237 1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5223 -0.8408 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 -1.1294 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9003 -1.0466 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6421 -1.1910 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 2.8388 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 2.2052 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6442 4.2399 -0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1513 3.3776 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 1.6437 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3268 -3.3278 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 -0.8839 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9579 -0.7296 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 -3.5521 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 -1.2411 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3902 -1.0932 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8870 1.7543 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1891 -1.1768 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8929 4.8404 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 4.6848 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 4.2255 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 4.2123 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4599 3.6895 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 3.0915 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3384 -1.4683 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 28 1 0 0 0 0 3 17 1 0 0 0 0 3 29 1 0 0 0 0 4 16 1 0 0 0 0 4 36 1 0 0 0 0 5 21 1 0 0 0 0 5 39 1 0 0 0 0 6 22 1 0 0 0 0 6 40 1 0 0 0 0 7 27 1 0 0 0 0 7 47 1 0 0 0 0 8 28 2 0 0 0 0 9 29 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 23 34 1 0 0 0 0 24 26 2 0 0 0 0 24 35 1 0 0 0 0 25 27 2 0 0 0 0 25 37 1 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 41 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 31 44 1 0 0 0 0 31 45 1 0 0 0 0 31 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10002448 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.28 11 0.14 13 0.08 15 0.14 16 0.08 17 0.08 18 -0.15 2 -0.23 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.66 29 0.66 3 -0.23 30 0.06 31 0.06 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.15 38 0.15 39 0.45 4 -0.53 40 0.45 47 0.45 5 -0.53 6 -0.53 7 -0.53 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 acceptor 1 9 acceptor 5 1 10 11 12 15 rings 6 10 11 13 14 16 17 rings 6 12 15 18 20 21 22 rings 6 19 23 24 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <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> 90 > <PUBCHEM_CONFORMER_ID> 0098A01000000001 > <PUBCHEM_MMFF94_ENERGY> 89.3417 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.029 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18265615574821118042 11115154 58 17843088513077769261 11135609 187 18117843424384008004 11578080 2 17345450679705933545 12166972 35 18410570729951330181 12236239 1 17846779637698780295 12788726 201 18058747899821354993 13140716 1 18122911098802521906 133893 2 17605583086926802653 13533116 47 18271242836930649104 140371 6 18409459101867910475 14068700 675 18271799142479732685 14170010 4 18336541720028231503 14840074 17 18131066060629138174 14955137 171 18335426802374136438 15196674 1 18340486665059847298 15361156 5 18047212760584568190 15420108 30 17765156072981317217 15927050 60 17690848182652412052 17349148 13 18412828001216006735 17980427 23 18343309136819787357 1813 80 18340780259864698518 18393751 57 18126541627027895210 20642791 13 18342178804459033883 20691752 17 17968386628547009154 21033648 29 18130488774127364075 21236236 1 18342456989437782139 21267235 1 18411984637765613926 2132832 1 18411983567939007641 23402539 116 18342732992452539063 23559900 14 18261949773231772715 24771750 20 17608948816921389820 25019877 29 17632573860233040726 25147074 1 18341911700675374657 283562 15 18341611474082186587 3178227 256 18334303093333476251 335352 9 18409728507975931326 350125 39 18342177760861310425 392239 28 17917437492682197752 5104073 3 18268422452672710210 5171179 24 17488438902565068017 7471813 234 18272363213625405317 > <PUBCHEM_SHAPE_MULTIPOLES> 585.14 12.69 3.8 1.26 1.75 3.83 -0.06 -8.05 0.46 0.66 -0.39 -1.18 0.85 -1.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 1315.835 > <PUBCHEM_SHAPE_VOLUME> 309.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM032894: BL V
