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Showing structure for #
24798681 -OEChem-10081917123D 34 34 0 1 0 0 0 0 0999 V2000 0.3464 -1.5838 -0.6653 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5429 -1.1316 0.3307 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 2.2583 -0.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6619 0.5301 -0.9274 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 -1.4976 0.8666 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7049 1.9576 0.5751 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 0.2811 1.6339 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.2210 -0.5644 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 -0.0441 -0.3659 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6052 1.2240 0.1042 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0145 0.7203 0.3289 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7233 -0.6237 0.9816 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4147 -0.0508 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 -1.2505 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 -0.3200 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 0.0210 -0.7225 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2858 0.7306 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -0.1894 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1767 1.5788 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6396 1.3826 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 -0.4873 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 0.0051 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 0.8102 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0886 2.9871 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2933 -0.2602 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -2.2206 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 -0.8527 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 0.6211 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 -0.7769 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7542 -2.1557 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7179 0.6523 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9789 -0.9988 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9905 -1.7407 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 2.4140 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 24 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 5 12 1 0 0 0 0 5 30 1 0 0 0 0 6 17 1 0 0 0 0 6 34 1 0 0 0 0 7 17 2 0 0 0 0 8 16 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24798681 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 116 30 138 85 33 69 70 77 95 9 96 4 103 119 56 67 6 24 27 31 101 37 111 89 142 25 66 62 91 50 23 15 113 40 12 128 8 65 68 52 76 134 28 121 29 125 44 32 122 114 7 129 146 109 42 34 105 86 80 144 83 61 1 60 107 137 10 2 97 98 102 16 21 39 127 100 123 99 72 131 57 112 74 5 46 20 75 48 59 22 54 26 63 115 126 18 120 55 93 47 143 104 14 58 92 108 140 78 64 19 87 139 73 79 41 45 43 90 82 118 53 11 51 84 71 36 130 38 145 106 124 141 132 94 88 81 110 133 49 17 35 117 135 13 136 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.46 10 0.28 11 0.28 12 0.56 13 0.23 14 0.23 16 0.33 17 0.66 2 -0.56 24 0.4 25 0.4 3 -0.68 30 0.4 32 0.36 33 0.36 34 0.5 4 -0.68 5 -0.68 6 -0.65 7 -0.57 8 -0.99 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 3 6 7 17 anion 4 1 13 14 15 hydrophobe 5 2 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 017A65D900000003 > <PUBCHEM_MMFF94_ENERGY> 34.3191 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.166 > <PUBCHEM_SHAPE_FINGERPRINT> 10912923 1 16660370293852534398 11128504 68 15554444106723981570 11132069 177 18335425664123153871 12403259 415 18343587326425772988 12596602 18 17240766220237448904 12616971 3 16271930385154024086 13081056 2 18343305859817340390 13237642 15 18411707603278386563 13533116 47 17896313623940037979 13675066 3 18411704283463754646 17349148 13 16950290623676672139 17834072 33 16200425888382710015 18186145 218 17847067675153047086 19433438 28 18411422799886468698 19489759 90 17821445755495699975 20645477 56 18201997755097631758 20645477 70 17274829008956536406 212847 35 18412549799848082886 21652331 79 18341895203441824188 21728266 224 17313384582322206147 22646028 1 16008749121434325698 22854114 59 18343586247998591478 23402539 116 17967534579928776559 23557571 272 18262249806714670949 23559900 14 18188781526268324990 351380 180 18412823577657972924 4047638 21 17703794734664716734 5104073 3 18338242548710774067 5281201 14 17346046567336090796 543368 44 14764051415595597554 573450 72 17095240315408127633 633830 44 16702034036429693150 > <PUBCHEM_SHAPE_MULTIPOLES> 313.5 12.12 1.76 1.1 3.74 0.37 0.13 1.04 2.05 -0.13 -0.09 0.33 0.07 1.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 609.164 > <PUBCHEM_SHAPE_VOLUME> 190.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa8ce45c0>