158074 -OEChem-10171907083D 22 24 0 0 0 0 0 0 0999 V2000 -1.7998 -3.2458 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7361 2.9314 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 -2.5257 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 -1.2079 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 1.6137 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 -0.6601 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1403 0.7182 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3654 -0.3126 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 1.0659 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 -1.5340 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 1.2314 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 1.9397 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3161 -1.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 0.3583 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 0.0474 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 3.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1771 -1.6858 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5439 0.7377 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7692 -0.3318 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 2.1044 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 158074 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.18 11 0.18 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.17 5 -0.17 6 0.08 7 0.08 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 4 acceptor 1 5 acceptor 6 4 5 6 7 8 9 rings 6 6 7 10 11 14 15 rings 6 8 9 12 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0002697A00000001 > <PUBCHEM_MMFF94_ENERGY> 47.3157 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16105013190630135019 10608611 8 18411979169728699776 10616163 171 18339364187846690438 10967382 1 18410575106196041606 11132069 177 18337948008232402352 12173636 292 18410852123350367653 12500047 106 18410568457666068036 12553582 1 17978230787673039851 13140716 1 17979638162551000425 14144814 61 18410856555381765176 14178342 30 18337657715998848738 14223421 5 18339643459420281946 14790565 3 16397204041919651064 15196674 1 18410855442964142853 15375462 6 18339361988648900390 15442244 35 18338515214593223018 15536298 74 18342458132220816522 16945 1 18338516446969249029 17492 89 18410292501701831443 18186145 218 18200038321923238176 19591789 44 15892231293132369600 200 152 18059567040389311189 20510252 161 18343303648030827345 20645477 70 18412259519439816463 21267235 1 18410583889557415570 21501502 16 18411136930899640956 221490 88 18337399330835321538 2334 1 18339361864015688387 23366157 5 18113620080278237326 23402539 116 18272082855741007943 23463225 33 18410011022550524308 23558518 356 18333737896731908899 23559900 14 18198902522902722830 238 59 16815977345887619645 2748010 2 18337393716943501813 3312278 4 18267588081432517506 335352 9 17978229361574514764 34934 24 18339071708931392407 350125 39 18338242544484416777 5104073 3 18410856546765483641 54173680 148 18265898140914570763 58051976 378 18340204210614341484 69090 78 18411978066264645303 7364860 26 18413388722645819366 74978 22 18410856521190851202 7832392 63 18410573942555465900 8809292 202 18262520423771632730 9709674 26 18412829100891379398 > <PUBCHEM_SHAPE_MULTIPOLES> 343.72 6.53 3.27 0.61 1.73 0.94 0 -0.55 0 -1.15 0 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 742.29 > <PUBCHEM_SHAPE_VOLUME> 190.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$