PC-Compounds ::= { { id { id cid 54680510 }, 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 { o, o, o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 12, 50, 14, 24, 16, 19, 20, 53, 22, 57, 24, 10, 11, 14, 36, 11, 13, 16, 17, 12, 15, 37, 19, 38, 13, 18, 39, 40, 20, 21, 16, 22, 41, 42, 43, 44, 45, 46, 25, 23, 47, 48, 49, 26, 24, 27, 28, 51, 29, 52, 54, 55, 56, 30, 58, 31, 59, 32, 60, 33, 61, 34, 62, 35, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, single, single, double, double, single, single, single, single, double, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 10, top 11, bottom 14, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 11, top 13, bottom 16, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 15, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 19, bottom 9, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 13, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 8, bottom 20, below 21, parity clockwise, type tetrahedral }, planar { left 15, ltop 10, lbottom 16, right 22, rtop 6, rbottom 26, parity same, type planar }, planar { left 25, ltop 19, lbottom 51, right 28, rtop 58, rbottom 30, parity opposite, type planar }, planar { left 26, ltop 22, lbottom 52, right 29, rtop 59, rbottom 31, parity opposite, type planar }, planar { left 30, ltop 28, lbottom 60, right 32, rtop 62, rbottom 34, parity opposite, type planar }, planar { left 31, ltop 29, lbottom 61, right 33, rtop 63, rbottom 35, parity opposite, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 1614, 10, -4 }, { 5502, 10, -4 }, { 9449, 10, -4 }, { -25998, 10, -4 }, { -18087, 10, -4 }, { 33197, 10, -4 }, { -23, 10, -2 }, { -144, 10, -3 }, { -5982, 10, -4 }, { 11563, 10, -4 }, { -11509, 10, -4 }, { 7967, 10, -4 }, { -2083, 10, -4 }, { 1374, 10, -4 }, { 17095, 10, -4 }, { 7174, 10, -4 }, { -15692, 10, -4 }, { 20351, 10, -4 }, { -24835, 10, -4 }, { -10849, 10, -4 }, { 126, 10, -2 }, { 29147, 10, -4 }, { -1371, 10, -3 }, { -3167, 10, -4 }, { -36352, 10, -4 }, { 38865, 10, -4 }, { -24773, 10, -4 }, { -48593, 10, -4 }, { 5112, 10, -3 }, { -60086, 10, -4 }, { 60345, 10, -4 }, { -72383, 10, -4 }, { 72594, 10, -4 }, { -84326, 10, -4 }, { 82208, 10, -4 }, { -575, 10, -3 }, { 18374, 10, -4 }, { -13136, 10, -4 }, { -10938, 10, -4 }, { 2588, 10, -4 }, { -11141, 10, -4 }, { -18531, 10, -4 }, { -24843, 10, -4 }, { 27277, 10, -4 }, { 17568, 10, -4 }, { 25727, 10, -4 }, { 22509, 10, -4 }, { 12543, 10, -4 }, { 11475, 10, -4 }, { -721, 10, -4 }, { -34556, 10, -4 }, { 36377, 10, -4 }, { -2571, 10, -3 }, { -30576, 10, -4 }, { -31677, 10, -4 }, { -20806, 10, -4 }, { 26167, 10, -4 }, { -5027, 10, -3 }, { 54479, 10, -4 }, { -58484, 10, -4 }, { 57029, 10, -4 }, { -74088, 10, -4 }, { 76018, 10, -4 }, { -91971, 10, -4 }, { -8857, 10, -3 }, { -81887, 10, -4 }, { 78113, 10, -4 }, { 84786, 10, -4 }, { 91394, 10, -4 } }, y { { -26806, 10, -4 }, { 1533, 10, -3 }, { -14732, 10, -4 }, { -18455, 10, -4 }, { 21326, 10, -4 }, { -4721, 10, -4 }, { 28274, 10, -4 }, { -2316, 10, -4 }, { -19372, 10, -4 }, { -10865, 10, -4 }, { -7015, 10, -4 }, { -25763, 10, -4 }, { -30789, 10, -4 }, { 12711, 10, -4 }, { -9805, 10, -4 }, { -14653, 10, -4 }, { -24452, 10, -4 }, { -34798, 10, -4 }, { -9915, 10, -4 }, { 20953, 10, -4 }, { 17042, 10, -4 }, { -5243, 10, -4 }, { 27701, 10, -4 }, { 241, 10, -2 }, { -1704, 10, -4 }, { -513, 10, -4 }, { 3701, 10, -3 }, { -3621, 10, -4 }, { 4188, 10, -4 }, { 4093, 10, -4 }, { 8748, 10, -4 }, { 2263, 10, -4 }, { 13451, 10, -4 }, { 10164, 10, -4 }, { 18184, 10, -4 }, { -3855, 10, -4 }, { -7765, 10, -4 }, { 62, 10, -3 }, { -35322, 10, -4 }, { -38814, 10, -4 }, { -32421, 10, -4 }, { -16427, 10, -4 }, { -28512, 10, -4 }, { -31346, 10, -4 }, { -45057, 10, -4 }, { -35136, 10, -4 }, { 14849, 10, -4 }, { 2796, 10, -3 }, { 12787, 10, -4 }, { -3613, 10, -3 }, { 5718, 10, -4 }, { -1286, 10, -4 }, { 27212, 10, -4 }, { 33287, 10, -4 }, { 38341, 10, -4 }, { 46868, 10, -4 }, { -8025, 10, -4 }, { -11159, 10, -4 }, { 493, 10, -3 }, { 11701, 10, -4 }, { 8263, 10, -4 }, { -5318, 10, -4 }, { 13977, 10, -4 }, { 3466, 10, -4 }, { 15413, 10, -4 }, { 17592, 10, -4 }, { 17374, 10, -4 }, { 28665, 10, -4 }, { 12255, 10, -4 } }, z { { -23374, 10, -4 }, { 6108, 10, -4 }, { 28405, 10, -4 }, { -12824, 10, -4 }, { -20318, 10, -4 }, { 22972, 10, -4 }, { 23432, 10, -4 }, { -8649, 10, -4 }, { 9921, 10, -4 }, { -7811, 10, -4 }, { 225, 10, -3 }, { -10579, 10, -4 }, { 146, 10, -4 }, { -7417, 10, -4 }, { 623, 10, -3 }, { 16375, 10, -4 }, { 2061, 10, -3 }, { -11147, 10, -4 }, { -4066, 10, -4 }, { -8732, 10, -4 }, { -16783, 10, -4 }, { 9751, 10, -4 }, { 2401, 10, -4 }, { 12009, 10, -4 }, { 602, 10, -4 }, { 36, 10, -4 }, { 5503, 10, -4 }, { -4496, 10, -4 }, { 2883, 10, -4 }, { -306, 10, -4 }, { -7288, 10, -4 }, { -5335, 10, -4 }, { -4507, 10, -4 }, { -109, 10, -3 }, { -1491, 10, -3 }, { -18645, 10, -4 }, { -15742, 10, -4 }, { 9896, 10, -4 }, { -4433, 10, -4 }, { 6032, 10, -4 }, { 26605, 10, -4 }, { 27512, 10, -4 }, { 16176, 10, -4 }, { -18909, 10, -4 }, { -13828, 10, -4 }, { -1622, 10, -4 }, { -12918, 10, -4 }, { -17979, 10, -4 }, { -26812, 10, -4 }, { -2485, 10, -3 }, { 83, 10, -2 }, { -10485, 10, -4 }, { -19095, 10, -4 }, { 14008, 10, -4 }, { -2866, 10, -4 }, { 8135, 10, -4 }, { 28768, 10, -4 }, { -12145, 10, -4 }, { 13195, 10, -4 }, { 7295, 10, -4 }, { -17631, 10, -4 }, { -12941, 10, -4 }, { 58, 10, -2 }, { 2966, 10, -4 }, { -9703, 10, -4 }, { 657, 10, -3 }, { -25029, 10, -4 }, { -13104, 10, -4 }, { -14464, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03425BBE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 965222, 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 { 55822, 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 18261381235668200810", "10165383 225 17917424328855490834", "10906281 52 18335997410243333271", "11578080 2 17415305878131639032", "12788726 201 18411698768609851728", "13140716 1 18264761245743757483", "13835254 42 17986669269724805593", "14787075 74 18408877426125642793", "14955137 171 18269842072012333291", "1601671 61 18271515451669246871", "16945 1 17968642904549985874", "17492 54 18188754150130598694", "20642791 35 18338509876318691696", "20691752 17 17606981494187160003", "3380486 145 18267321982608324387", "4258327 124 17386304193861497652", "4340502 62 16732699450140975162", "513532 50 17346602946216208151", "5486654 2 18411136947989787340", "57527306 92 18260827124615420044", "57527585 21 18127672873161803421", "58260988 393 16226036752636261357" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6792, 10, -1 }, { 1422, 10, -2 }, { 386, 10, -2 }, { 194, 10, -2 }, { 48, 10, -2 }, { 1, 10, -2 }, { 71, 10, -2 }, { 954, 10, -2 }, { -47, 10, -1 }, { -9, 10, -2 }, { -2, 10, -2 }, { 82, 10, -2 }, { -46, 10, -2 }, { -71, 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 { 1449706, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3734, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 5, 7, 10, 9, 8, 4, 3, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.68", "10 0.14", "11 0.06", "12 0.28", "14 0.42", "15 -0.12", "16 0.49", "19 0.49", "2 -0.43", "20 -0.06", "22 0.08", "23 -0.12", "24 0.71", "25 -0.14", "26 -0.15", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.29", "33 -0.29", "34 0.14", "35 0.14", "4 -0.57", "5 -0.53", "50 0.4", "51 0.15", "52 0.15", "53 0.45", "57 0.45", "58 0.15", "59 0.15", "6 -0.53", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.57", "9 0.06" } }, { 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 { 72, 10, -1 } }, { 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 { "11", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 34 hydrophobe", "1 35 hydrophobe", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "5 2 14 20 23 24 rings", "8 8 9 10 11 12 13 15 16 rings" } } }, count { heavy-atom 35, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 231 } } }