PC-Compounds ::= { { id { id cid 46904137 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { br, s, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 25, 4, 5, 7, 15, 10, 16, 17, 60, 11, 13, 12, 19, 21, 10, 11, 14, 37, 12, 38, 39, 40, 41, 42, 17, 18, 43, 44, 45, 46, 16, 20, 22, 47, 48, 49, 50, 51, 23, 52, 53, 24, 54, 55, 56, 57, 25, 58, 26, 27, 25, 59, 28, 61, 29, 62, 30, 63, 30, 64, 31, 32, 33, 34, 65, 35, 66, 36, 67, 36, 68, 69 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 12, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 17, bottom 18, below 43, parity clockwise, type tetrahedral } }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -29911, 10, -4 }, { -45024, 10, -4 }, { -28605, 10, -4 }, { -58644, 10, -4 }, { -42137, 10, -4 }, { -49408, 10, -4 }, { -35073, 10, -4 }, { 677, 10, -3 }, { -12406, 10, -4 }, { -14513, 10, -4 }, { -20276, 10, -4 }, { -7545, 10, -4 }, { -4039, 10, -3 }, { -1535, 10, -3 }, { -39836, 10, -4 }, { -32706, 10, -4 }, { -48055, 10, -4 }, { -49305, 10, -4 }, { 13303, 10, -4 }, { -43737, 10, -4 }, { 12746, 10, -4 }, { -29919, 10, -4 }, { 26425, 10, -4 }, { -40683, 10, -4 }, { -33833, 10, -4 }, { 26585, 10, -4 }, { 38423, 10, -4 }, { 38742, 10, -4 }, { 5058, 10, -3 }, { 5074, 10, -3 }, { 6335, 10, -3 }, { 69614, 10, -4 }, { 69242, 10, -4 }, { 81772, 10, -4 }, { 81398, 10, -4 }, { 87664, 10, -4 }, { -1809, 10, -4 }, { -10424, 10, -4 }, { -1684, 10, -3 }, { -17947, 10, -4 }, { -9696, 10, -4 }, { -12041, 10, -4 }, { -32292, 10, -4 }, { -15577, 10, -4 }, { -752, 10, -3 }, { -24838, 10, -4 }, { -42393, 10, -4 }, { -58169, 10, -4 }, { -43865, 10, -4 }, { -57966, 10, -4 }, { -5311, 10, -3 }, { 14677, 10, -4 }, { 7253, 10, -4 }, { -49334, 10, -4 }, { 11634, 10, -4 }, { 23383, 10, -4 }, { 8037, 10, -4 }, { -24639, 10, -4 }, { -43845, 10, -4 }, { -54221, 10, -4 }, { 17311, 10, -4 }, { 38446, 10, -4 }, { 38687, 10, -4 }, { 59842, 10, -4 }, { 65158, 10, -4 }, { 64493, 10, -4 }, { 86651, 10, -4 }, { 85987, 10, -4 }, { 97129, 10, -4 } }, y { { 55108, 10, -4 }, { -7573, 10, -4 }, { 7334, 10, -4 }, { -7564, 10, -4 }, { -12214, 10, -4 }, { -49513, 10, -4 }, { -16536, 10, -4 }, { 8222, 10, -4 }, { -1085, 10, -3 }, { 4457, 10, -4 }, { -16832, 10, -4 }, { 10704, 10, -4 }, { -30163, 10, -4 }, { -18235, 10, -4 }, { 9322, 10, -4 }, { 14849, 10, -4 }, { -35383, 10, -4 }, { -2923, 10, -3 }, { 17189, 10, -4 }, { 17427, 10, -4 }, { 9823, 10, -4 }, { 28583, 10, -4 }, { 11619, 10, -4 }, { 31035, 10, -4 }, { 3663, 10, -3 }, { 1346, 10, -4 }, { 16727, 10, -4 }, { -3819, 10, -4 }, { 11563, 10, -4 }, { 1291, 10, -4 }, { -4062, 10, -4 }, { 1537, 10, -4 }, { -14817, 10, -4 }, { -3621, 10, -4 }, { -19976, 10, -4 }, { -14377, 10, -4 }, { -12633, 10, -4 }, { 8697, 10, -4 }, { -27044, 10, -4 }, { -1116, 10, -3 }, { 21454, 10, -4 }, { 6584, 10, -4 }, { -37145, 10, -4 }, { -29072, 10, -4 }, { -16309, 10, -4 }, { -15073, 10, -4 }, { -34067, 10, -4 }, { -31389, 10, -4 }, { -25354, 10, -4 }, { -22734, 10, -4 }, { -39138, 10, -4 }, { 27239, 10, -4 }, { 18872, 10, -4 }, { 13337, 10, -4 }, { 20026, 10, -4 }, { 7238, 10, -4 }, { 2968, 10, -4 }, { 32962, 10, -4 }, { 3715, 10, -3 }, { -52524, 10, -4 }, { -2692, 10, -4 }, { 24727, 10, -4 }, { -1182, 10, -3 }, { 15659, 10, -4 }, { 9925, 10, -4 }, { -193, 10, -2 }, { 737, 10, -4 }, { -28352, 10, -4 }, { -18394, 10, -4 } }, z { { 9585, 10, -4 }, { 10543, 10, -4 }, { -1157, 10, -3 }, { 5516, 10, -4 }, { 23997, 10, -4 }, { 7567, 10, -4 }, { -416, 10, -4 }, { -22282, 10, -4 }, { -9686, 10, -4 }, { -10649, 10, -4 }, { 2171, 10, -4 }, { -22734, 10, -4 }, { -352, 10, -3 }, { -22793, 10, -4 }, { 973, 10, -3 }, { -893, 10, -4 }, { 8587, 10, -4 }, { -15822, 10, -4 }, { -12706, 10, -4 }, { 20472, 10, -4 }, { -35569, 10, -4 }, { -955, 10, -4 }, { -7863, 10, -4 }, { 20481, 10, -4 }, { 9736, 10, -4 }, { 1573, 10, -4 }, { -12815, 10, -4 }, { 6055, 10, -4 }, { -8332, 10, -4 }, { 1102, 10, -4 }, { 5757, 10, -4 }, { 16892, 10, -4 }, { -887, 10, -4 }, { 21383, 10, -4 }, { 3604, 10, -4 }, { 14739, 10, -4 }, { -7431, 10, -4 }, { -1375, 10, -4 }, { 419, 10, -3 }, { 11262, 10, -4 }, { -2332, 10, -3 }, { -31865, 10, -4 }, { -5924, 10, -4 }, { -21273, 10, -4 }, { -302, 10, -2 }, { -27189, 10, -4 }, { 17822, 10, -4 }, { 9612, 10, -4 }, { -24467, 10, -4 }, { -14295, 10, -4 }, { -18538, 10, -4 }, { -16945, 10, -4 }, { -3721, 10, -4 }, { 28845, 10, -4 }, { -39418, 10, -4 }, { -35535, 10, -4 }, { -42711, 10, -4 }, { -9389, 10, -4 }, { 28893, 10, -4 }, { 15463, 10, -4 }, { 5542, 10, -4 }, { -2017, 10, -3 }, { 1342, 10, -3 }, { -12296, 10, -4 }, { 22188, 10, -4 }, { -9582, 10, -4 }, { 30052, 10, -4 }, { -1567, 10, -4 }, { 18235, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CBB34900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1221475, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50764, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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108 18124594447485581871", "17780758 139 18408600344753140072", "19319366 153 17182796896119386125", "19841028 212 17750793448713692907", "21033648 29 16988574463114879460", "21133410 221 17631425939607443856", "21599406 157 11819277707710629464", "23522609 53 17824571641922708348", "2748736 6 13254793539146647674", "2838139 119 11815602091888786316", "3504750 166 18341327872432338038", "3886686 26 18122638149658088967", "397638 26 18129386986462846272", "397830 11 18273206518165295792", "4169191 19 14261052313163979482", "4330586 98 13046241476462073666", "4366758 6 18046903784954003597", "445580 182 18340483379352096936", "44880568 143 8574422159035755202", "474113 269 18262231257268644055", "484985 159 18041266708605817671", "4938544 92 18342171112267838144", "5104073 3 18410569613856490872", "6009941 240 18129938971775723648", "60111433 81 15891658443312123304", "6201320 77 14346935036849303224", "6636798 310 18338795735797348962", "6691757 9 18338799997075228889", "9896288 288 18341895151849638015", "999808 66 16733272231917998168" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71722, 10, -2 }, { 2092, 10, -2 }, { 507, 10, -2 }, { 249, 10, -2 }, { 5137, 10, -2 }, { 167, 10, -2 }, { -121, 10, -2 }, { -1056, 10, -2 }, { 1435, 10, -2 }, { -132, 10, -1 }, { 17, 10, -1 }, { 13, 10, -2 }, { 43, 10, -2 }, { -242, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1501611, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4131, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 90, 56, 18, 15, 10, 100, 36, 48, 32, 93, 63, 49, 8, 46, 104, 9, 71, 54, 76, 11, 25, 97, 29, 72, 28, 61, 17, 22, 30, 43, 34, 105, 21, 16, 41, 103, 99, 42, 95, 91, 69, 31, 64, 96, 52, 60, 39, 38, 74, 81, 33, 26, 88, 12, 106, 98, 55, 50, 68, 59, 89, 27, 73, 75, 20, 4, 67, 1, 70, 19, 53, 77, 5, 94, 92, 23, 7, 62, 6, 84, 51, 57, 79, 86, 45, 24, 35, 3, 107, 14, 85, 66, 101, 78, 58, 47, 102, 82, 80, 83, 13, 37, 44, 40, 65, 87 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.11", "10 0.28", "11 0.36", "12 0.27", "13 0.36", "15 -0.01", "16 0.08", "17 0.28", "19 0.41", "2 1.45", "20 -0.15", "21 0.27", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.11", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.65", "5 -0.65", "54 0.15", "58 0.15", "59 0.15", "6 -0.68", "60 0.4", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.85", "8 -0.81" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 8 cation", "6 15 16 20 22 24 25 rings", "6 23 26 27 28 29 30 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }