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Showing structure for #
7311 -OEChem-09042101013D 37 37 0 0 0 0 0 0 0999 V2000 2.3959 -1.9893 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 0.8640 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 0.4144 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0487 -0.0064 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 -0.2351 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 0.5838 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 2.3742 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1436 0.6003 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 0.6831 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 -0.0196 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4887 -0.0324 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6795 1.9596 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 -1.3962 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -1.6050 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0261 -2.1954 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 1.6528 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 2.9991 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 2.6555 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 2.6654 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 0.6790 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 1.3383 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 -0.3845 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0459 1.4009 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 0.8392 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 -0.3166 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 0.4650 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 -1.1001 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 0.2508 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6667 -1.1131 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 0.4520 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 0.2283 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 2.3657 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 2.3678 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 2.3586 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 -2.2464 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 -3.2793 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 -2.9551 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 37 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7311 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.53 13 0.08 14 -0.15 15 -0.15 16 0.15 2 0.14 3 0.14 35 0.15 36 0.15 37 0.45 4 -0.14 5 -0.14 6 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 4 2 7 8 9 hydrophobe 4 3 10 11 12 hydrophobe 6 4 5 6 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00001C8F00000001 > <PUBCHEM_MMFF94_ENERGY> 62.9606 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18335139744087536629 10967382 1 18410855455838514720 10980938 120 18411139108469243482 11543360 7 15697713817434055745 12251169 10 18260819449529694792 12491281 212 18408610283222638409 12654215 9 18190174598862829012 12932764 1 18059858342024516837 13140716 1 18122344841671470385 13380535 21 18337124443784619898 13380535 76 18338507629454482186 13583140 156 17023452161880429577 13618510 140 18407759252596141773 13705890 14 15410897383466201316 13897977 150 18410855507557437911 14144814 61 18410572890003551009 14289901 80 15502378971158080877 14897335 6 18340757221602132350 15219456 202 18260272906520006139 15309172 13 18409736187756803195 15775835 57 18202004317802339665 16945 1 18410575123323065829 17844478 74 18115041752817833825 18186145 218 18131638876074705105 20233049 118 18333454257392621452 20510252 161 17909272725366012690 20645477 70 18339636725407778663 20671657 1 18410575080785044414 20715346 28 17894916217717340975 21501502 16 18337953359914555917 21524375 3 18340763844452232754 21639500 275 18338502106316197093 22854114 111 18412547583012046273 230 275 18413668023973322568 2334 1 17762055844995170021 23402539 116 18198603592551148165 23493267 7 17676216757550644784 23557571 272 17344334811972404702 23559900 14 18199202831728050852 25 1 18410022030530644054 2748010 2 18193271897264119612 276578 36 18341061764942940666 305870 269 18337101272435655426 3248919 1 18040996220028901057 53812653 166 18342178894842984968 63268167 104 18340771446660151057 6333272 397 18338514278084799553 7364860 26 18200872868687201654 74978 22 18338517568298669660 7832392 63 18053099528158625625 8030462 33 18413388718028942981 81228 2 17691969683901339835 > <PUBCHEM_SHAPE_MULTIPOLES> 302.82 5.88 2.22 1.04 1.42 0.25 -0.01 -1.88 0.02 -0.63 0.01 0.08 -0.13 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 623.005 > <PUBCHEM_SHAPE_VOLUME> 177.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa7109df0>
