PC-Compounds ::= { { id { id cid 1023335 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { f, f, f, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 21, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 23, 23, 23, 20, 29, 32, 22, 10, 20, 35, 17, 22, 41, 10, 11, 15, 33, 34, 18, 23, 14, 16, 26, 16, 19, 22, 21, 27, 24, 36, 37, 20, 28, 25, 38, 21, 39, 40, 25, 42, 43, 44, 45, 46, 47, 48, 49, 29, 50, 30, 31, 51, 32, 52, 53 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 17, ltop 8, lbottom 20, right 28, rtop 29, rbottom 50, parity any, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 43264, 10, -4 }, { 28236, 10, -4 }, { 23771, 10, -4 }, { 3421, 10, -4 }, { 20919, 10, -4 }, { -20548, 10, -4 }, { 7445, 10, -4 }, { -19485, 10, -4 }, { 3, 10, 0 }, { 15464, 10, -4 }, { 38539, 10, -4 }, { -60372, 10, -4 }, { -40542, 10, -4 }, { -67694, 10, -4 }, { 34779, 10, -4 }, { -4664, 10, -3 }, { -6096, 10, -4 }, { 5201, 10, -3 }, { -4755, 10, -3 }, { 2025, 10, -4 }, { -61282, 10, -4 }, { -25909, 10, -4 }, { 33569, 10, -4 }, { 48248, 10, -4 }, { 56864, 10, -4 }, { -67013, 10, -4 }, { -82404, 10, -4 }, { 405, 10, -4 }, { 14393, 10, -4 }, { 22787, 10, -4 }, { 35529, 10, -4 }, { 33867, 10, -4 }, { 11754, 10, -4 }, { 13591, 10, -4 }, { 5868, 10, -4 }, { 28221, 10, -4 }, { -40914, 10, -4 }, { 58895, 10, -4 }, { -4304, 10, -3 }, { -66853, 10, -4 }, { -24557, 10, -4 }, { 5203, 10, -3 }, { 6735, 10, -3 }, { -59886, 10, -4 }, { -71552, 10, -4 }, { -74706, 10, -4 }, { -84566, 10, -4 }, { -86609, 10, -4 }, { -87634, 10, -4 }, { -5104, 10, -4 }, { 20232, 10, -4 }, { 4476, 10, -3 }, { 40519, 10, -4 } }, y { { 27911, 10, -4 }, { 36191, 10, -4 }, { 18404, 10, -4 }, { -8939, 10, -4 }, { -24687, 10, -4 }, { 5976, 10, -4 }, { 5387, 10, -4 }, { -11762, 10, -4 }, { 11148, 10, -4 }, { 14906, 10, -4 }, { 15688, 10, -4 }, { 12721, 10, -4 }, { -584, 10, -4 }, { 1498, 10, -4 }, { 3033, 10, -4 }, { 11669, 10, -4 }, { -14334, 10, -4 }, { 12073, 10, -4 }, { -11832, 10, -4 }, { -5895, 10, -4 }, { -10779, 10, -4 }, { -1712, 10, -4 }, { 24392, 10, -4 }, { -583, 10, -4 }, { 394, 10, -3 }, { 25974, 10, -4 }, { 2378, 10, -4 }, { -24012, 10, -4 }, { -26642, 10, -4 }, { -31226, 10, -4 }, { -32196, 10, -4 }, { -28106, 10, -4 }, { 15422, 10, -4 }, { 24801, 10, -4 }, { 7103, 10, -4 }, { -532, 10, -4 }, { 20418, 10, -4 }, { 15474, 10, -4 }, { -21644, 10, -4 }, { -19637, 10, -4 }, { -17463, 10, -4 }, { -6909, 10, -4 }, { 1119, 10, -4 }, { 33701, 10, -4 }, { 29333, 10, -4 }, { 25397, 10, -4 }, { 9465, 10, -4 }, { -7288, 10, -4 }, { 55, 10, -2 }, { -30027, 10, -4 }, { -3362, 10, -3 }, { -35513, 10, -4 }, { -27311, 10, -4 } }, z { { 21084, 10, -4 }, { 7817, 10, -4 }, { 19504, 10, -4 }, { -19281, 10, -4 }, { -4314, 10, -4 }, { -1198, 10, -3 }, { -1535, 10, -4 }, { 302, 10, -3 }, { -8929, 10, -4 }, { -8875, 10, -4 }, { 1069, 10, -4 }, { -1198, 10, -4 }, { -17, 10, -2 }, { 2673, 10, -4 }, { -19166, 10, -4 }, { -3408, 10, -4 }, { 1918, 10, -4 }, { 825, 10, -4 }, { 2121, 10, -4 }, { -7453, 10, -4 }, { 4335, 10, -4 }, { -4037, 10, -4 }, { 12141, 10, -4 }, { -1941, 10, -3 }, { -9415, 10, -4 }, { -3022, 10, -4 }, { 5102, 10, -4 }, { 8637, 10, -4 }, { 7349, 10, -4 }, { 17106, 10, -4 }, { 11025, 10, -4 }, { -2001, 10, -4 }, { -19193, 10, -4 }, { -4651, 10, -4 }, { 8356, 10, -4 }, { -27056, 10, -4 }, { -6363, 10, -4 }, { 851, 10, -3 }, { 3157, 10, -4 }, { 7268, 10, -4 }, { 9721, 10, -4 }, { -27386, 10, -4 }, { -9606, 10, -4 }, { -611, 10, -3 }, { 6357, 10, -4 }, { -10792, 10, -4 }, { 13162, 10, -4 }, { 8091, 10, -4 }, { -3995, 10, -4 }, { 15835, 10, -4 }, { 27336, 10, -4 }, { 15552, 10, -4 }, { -10463, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000F9D6700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 82234, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40603, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10006869 2 18271237202292551757", "10165383 225 18114470032841887830", "10674148 151 17821732767476760428", "10675989 125 18342459283394320200", "13073987 5 18260836956607540877", "13533116 47 18335984181965893635", "13692114 37 18191302882646287491", "13878862 14 18190438503555795085", "14118638 360 18261112955511401181", "14461889 52 17749401399001075491", "14739800 52 18342731910669257553", "14849402 71 18408606945980600720", "14931854 50 18269857375502594164", "14955137 171 18197212538470155118", "15183329 4 14907909309899104889", "15781502 237 18044097856622130613", "20775438 99 9871166354885156856", "21033648 29 18267580398264078480", "21792934 111 18041841706945141869", "22956985 138 17025133152204081570", "23559900 14 18041282084578564135", "24893992 56 18409169934773428563", "3411729 13 18260831496865740334", "34797466 226 17703799115552276167", "350125 39 18188772730396381095", "376196 1 17270868774194988904", "4073 2 17749122105709527771", "4093350 32 18130793304452076847", "4112364 45 17988342850384981970", "4340502 62 18260832604809066950", "504579 68 18342448258629424871", "5104073 3 18262526897363059841", "5109719 28 18194692681726973177", "513532 50 17917705808385586154", "5265222 85 17900279790784364996", "5385378 56 18259983760484090386", "552612 73 18042118752956080765", "5776283 40 18191601937546529188", "5895379 119 17272582611631298281", "59755656 215 18335143089555590215", "6086070 43 18059840763145608045", "70251023 43 18053394197639302030", "9658208 31 18265340675634626726" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60915, 10, -2 }, { 173, 10, -1 }, { 368, 10, -2 }, { 152, 10, -2 }, { 3371, 10, -2 }, { 106, 10, -2 }, { 12, 10, -2 }, { -719, 10, -2 }, { 44, 10, -2 }, { -459, 10, -2 }, { 196, 10, -2 }, { -251, 10, -2 }, { -48, 10, -2 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1328768, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3314, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 296, 172, 72, 195, 180, 265, 254, 147, 209, 261, 213, 225, 203, 142, 114, 237, 25, 226, 22, 174, 257, 83, 121, 258, 93, 181, 144, 20, 216, 210, 233, 9, 251, 281, 277, 126, 61, 278, 137, 248, 264, 38, 267, 167, 35, 73, 220, 263, 218, 178, 266, 228, 34, 287, 295, 57, 304, 110, 197, 291, 81, 282, 92, 302, 150, 219, 148, 149, 107, 53, 301, 15, 208, 163, 184, 96, 78, 47, 214, 32, 145, 188, 179, 133, 289, 185, 157, 115, 230, 146, 246, 104, 129, 36, 186, 283, 138, 109, 23, 253, 103, 288, 152, 162, 140, 97, 11, 88, 64, 122, 270, 123, 211, 134, 132, 217, 99, 229, 235, 234, 238, 26, 169, 252, 27, 275, 21, 240, 260, 164, 298, 118, 306, 207, 190, 285, 18, 154, 249, 155, 183, 242, 7, 41, 50, 139, 192, 171, 206, 12, 128, 284, 176, 143, 205, 40, 269, 85, 286, 255, 194, 224, 166, 84, 136, 199, 153, 102, 63, 272, 187, 117, 67, 135, 297, 141, 189, 256, 222, 116, 280, 66, 305, 274, 69, 245, 232, 82, 168, 74, 86, 290, 112, 56, 33, 51, 279, 91, 120, 292, 17, 215, 300, 113, 49, 131, 299, 79, 196, 182, 161, 212, 241, 259, 247, 75, 30, 119, 175, 273, 231, 105, 200, 16, 2, 227, 68, 130, 276, 193, 158, 94, 204, 19, 262, 108, 127, 98, 202, 29, 70, 250, 52, 244, 221, 24, 271, 173, 294, 71, 28, 239, 65, 223, 156, 46, 243, 37, 198, 13, 159, 42, 87, 201, 48, 76, 170, 125, 89, 191, 100, 62, 45, 303, 293, 31, 10, 43, 151, 268, 55, 111, 54, 177, 3, 39, 236, 165, 6, 160, 4, 90, 58, 80, 59, 14, 124, 5, 77, 60, 101, 8, 106, 44, 95 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "45", "1 -0.34", "10 0.44", "11 -0.14", "12 -0.14", "13 0.09", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.62", "21 -0.15", "22 0.54", "23 1.16", "24 -0.15", "25 -0.15", "26 0.14", "27 0.14", "28 -0.11", "29 0.09", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.01", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "5 -0.28", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.73", "8 -0.54", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 5 29 30 31 32 rings", "6 12 13 14 16 19 21 rings", "6 9 11 15 18 24 25 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }