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Showing structure for #
6440397 -OEChem-09042100593D 34 34 0 1 0 0 0 0 0999 V2000 -1.9970 -0.0621 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1998 -0.9004 -1.5727 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3046 2.5747 0.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 -1.8954 1.9224 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 1.9446 -1.5991 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 -3.0580 0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2143 0.8783 1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 1.9367 0.8093 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5594 -1.2465 -0.6433 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 0.3979 0.2482 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2939 -0.7080 -0.1719 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5022 1.6939 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 -2.0050 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 0.2815 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 0.8136 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 0.8231 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2935 0.1645 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8686 0.8419 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9391 -0.7775 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 0.3293 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3182 -0.7367 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 -1.2902 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 0.6011 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3266 -0.4004 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 1.8260 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 1.6722 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 -0.8450 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -1.1115 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 -1.2248 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 -2.1180 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4057 3.4139 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0841 -2.7479 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0155 0.4015 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 -1.9784 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 13 1 0 0 0 0 4 32 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 20 1 0 0 0 0 7 33 1 0 0 0 0 8 15 2 0 0 0 0 9 21 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 22 2 0 0 0 0 19 29 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6440397 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 108 94 54 127 19 71 55 123 100 8 65 20 47 26 106 128 9 125 41 122 27 28 82 61 130 92 51 102 67 99 58 45 53 95 121 85 77 7 44 43 89 124 97 46 21 57 22 23 62 10 63 118 68 5 104 126 40 114 117 66 111 42 116 37 75 101 17 24 3 113 32 79 48 103 115 109 86 35 90 110 76 84 70 11 6 91 87 50 59 80 25 31 88 119 120 49 64 36 98 107 14 38 52 81 78 93 69 15 2 83 112 34 72 30 13 96 73 105 29 60 129 39 16 4 12 56 33 74 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.43 10 0.34 11 0.34 12 0.66 13 0.66 14 0.03 15 0.71 16 -0.18 17 -0.14 18 -0.15 19 -0.15 2 -0.68 20 0.08 21 0.08 22 -0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.65 30 0.15 31 0.5 32 0.5 33 0.45 34 0.45 4 -0.65 5 -0.57 6 -0.57 7 -0.53 8 -0.57 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 3 3 5 12 anion 3 4 6 13 anion 6 14 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 10 > <PUBCHEM_CONFORMER_ID> 006245CD00000001 > <PUBCHEM_MMFF94_ENERGY> 46.267 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.027 > <PUBCHEM_SHAPE_FINGERPRINT> 10680689 15 18187651284244212129 10835480 77 18201148893472181552 10912923 1 17167865266389506352 11287383 113 18413106174011635448 11545043 162 18413106160767979264 11552529 35 15768916034560059055 11796584 16 18338517414028324962 12616971 3 17385735672602211508 13941219 33 18130520673308679923 14251751 18 18336831986692402582 146900 427 16630524090067534858 15788980 27 18202281398869212108 17844677 252 18341337755457742072 17870717 6 18333733507328014967 18927931 339 18334018310946701315 193927 3 18261402199176868483 19489759 90 18040431088079073704 200 152 17203601554344492560 20681677 155 18337390435947482825 21065201 7 18333725802109265320 21623969 137 17632581561066859390 21709351 56 18335700529398572772 220451 1 18041284262384959074 221490 88 18342177808068864792 2303208 19 18202292398697234142 23081809 10 13614521853522535708 23402539 116 18261391126904212084 23557571 272 18411702058539073381 23559900 14 18343016649842101440 26918003 58 18131070398640902664 314194 84 17203321200759993044 4073 2 18411984641928082490 4214541 1 18411138017447459900 4921388 177 18261114058753675757 5104073 3 18131070399110219994 5283173 99 18410009910270383592 531348 171 17677890115627298202 542803 24 16660650618263553164 633830 44 13840534108778535153 7495541 125 18272370914765452712 > <PUBCHEM_SHAPE_MULTIPOLES> 399.93 15.08 2.34 1.17 13.91 0.46 0.03 3.93 -0.12 -3.87 -0.1 -0.59 0.16 2.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 840.499 > <PUBCHEM_SHAPE_VOLUME> 222.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0x9aedc728>
