PC-Compounds ::= { { id { id cid 11089430 }, 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 }, element { 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, 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, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 5, 6, 7, 33, 24, 25, 24, 6, 7, 26, 8, 27, 10, 28, 9, 29, 30, 11, 31, 12, 32, 13, 34, 15, 35, 14, 36, 37, 16, 38, 39, 18, 40, 41, 17, 42, 43, 19, 44, 45, 20, 46, 47, 48, 49, 21, 50, 22, 51, 52, 23, 53, 54, 24, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 5, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 10, bottom 5, below 28, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 8, lbottom 31, right 11, rtop 13, rbottom 34, parity same, type planar }, planar { left 10, ltop 7, lbottom 32, right 12, rtop 15, rbottom 35, parity same, type planar }, planar { left 18, ltop 15, lbottom 46, right 20, rtop 21, rbottom 50, parity same, 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 }, conformers { { x { { 30134, 10, -4 }, { 45834, 10, -4 }, { -20902, 10, -4 }, { -248, 10, -3 }, { 24415, 10, -4 }, { 29766, 10, -4 }, { 32384, 10, -4 }, { 20645, 10, -4 }, { 16536, 10, -4 }, { 32894, 10, -4 }, { 3926, 10, -4 }, { 24272, 10, -4 }, { -7765, 10, -4 }, { -19208, 10, -4 }, { 13046, 10, -4 }, { -31057, 10, -4 }, { -42336, 10, -4 }, { 1782, 10, -4 }, { -54295, 10, -4 }, { -10885, 10, -4 }, { -15371, 10, -4 }, { -19522, 10, -4 }, { -24869, 10, -4 }, { -1454, 10, -3 }, { -12404, 10, -4 }, { 13721, 10, -4 }, { 39164, 10, -4 }, { 28461, 10, -4 }, { 25974, 10, -4 }, { 12067, 10, -4 }, { 24364, 10, -4 }, { 4071, 10, -3 }, { 5061, 10, -3 }, { 1979, 10, -4 }, { 25747, 10, -4 }, { -4832, 10, -4 }, { -11518, 10, -4 }, { -15451, 10, -4 }, { -22676, 10, -4 }, { 9741, 10, -4 }, { 16922, 10, -4 }, { -27746, 10, -4 }, { -34797, 10, -4 }, { -45552, 10, -4 }, { -3877, 10, -3 }, { 4023, 10, -4 }, { -62257, 10, -4 }, { -51527, 10, -4 }, { -58312, 10, -4 }, { -18465, 10, -4 }, { -792, 10, -3 }, { -24094, 10, -4 }, { -10985, 10, -4 }, { -27315, 10, -4 }, { -28262, 10, -4 }, { -33484, 10, -4 }, { -5318, 10, -4 }, { -7112, 10, -4 }, { -18679, 10, -4 } }, y { { 10744, 10, -4 }, { -7236, 10, -4 }, { -1383, 10, -4 }, { -13763, 10, -4 }, { 3252, 10, -4 }, { 1713, 10, -3 }, { -8784, 10, -4 }, { 28767, 10, -4 }, { 32647, 10, -4 }, { -1097, 10, -3 }, { 3217, 10, -3 }, { -18779, 10, -4 }, { 27699, 10, -4 }, { 21971, 10, -4 }, { -26303, 10, -4 }, { 17185, 10, -4 }, { 11822, 10, -4 }, { -28819, 10, -4 }, { 7443, 10, -4 }, { -24997, 10, -4 }, { -17726, 10, -4 }, { -27557, 10, -4 }, { -20457, 10, -4 }, { -11706, 10, -4 }, { 7649, 10, -4 }, { 1684, 10, -4 }, { 18594, 10, -4 }, { -17545, 10, -4 }, { 37416, 10, -4 }, { 27417, 10, -4 }, { 36166, 10, -4 }, { -591, 10, -3 }, { -1547, 10, -3 }, { 35509, 10, -4 }, { -19958, 10, -4 }, { 19953, 10, -4 }, { 36295, 10, -4 }, { 13581, 10, -4 }, { 29607, 10, -4 }, { -21469, 10, -4 }, { -36141, 10, -4 }, { 9442, 10, -4 }, { 25549, 10, -4 }, { 19598, 10, -4 }, { 3368, 10, -4 }, { -3427, 10, -3 }, { 3693, 10, -4 }, { -557, 10, -4 }, { 15802, 10, -4 }, { -27453, 10, -4 }, { -10501, 10, -4 }, { -11732, 10, -4 }, { -33861, 10, -4 }, { -34281, 10, -4 }, { -27843, 10, -4 }, { -1431, 10, -3 }, { 12399, 10, -4 }, { 2355, 10, -4 }, { 15399, 10, -4 } }, z { { -17313, 10, -4 }, { -6922, 10, -4 }, { -28798, 10, -4 }, { -22515, 10, -4 }, { -6514, 10, -4 }, { -4485, 10, -4 }, { -2365, 10, -4 }, { -3661, 10, -4 }, { 10335, 10, -4 }, { 12494, 10, -4 }, { 14872, 10, -4 }, { 19182, 10, -4 }, { 6582, 10, -4 }, { 15004, 10, -4 }, { 12651, 10, -4 }, { 6556, 10, -4 }, { 15377, 10, -4 }, { 22244, 10, -4 }, { 7073, 10, -4 }, { 20032, 10, -4 }, { 7685, 10, -4 }, { -331, 10, -3 }, { -15752, 10, -4 }, { -22507, 10, -4 }, { -35946, 10, -4 }, { -6408, 10, -4 }, { 673, 10, -4 }, { -7632, 10, -4 }, { -7836, 10, -4 }, { -10326, 10, -4 }, { 17006, 10, -4 }, { 18112, 10, -4 }, { -492, 10, -3 }, { 25032, 10, -4 }, { 29895, 10, -4 }, { -58, 10, -3 }, { 901, 10, -4 }, { 21004, 10, -4 }, { 22086, 10, -4 }, { 3459, 10, -4 }, { 97, 10, -2 }, { -449, 10, -4 }, { 523, 10, -4 }, { 22406, 10, -4 }, { 21362, 10, -4 }, { 31384, 10, -4 }, { 13578, 10, -4 }, { 136, 10, -4 }, { 1257, 10, -4 }, { 27422, 10, -4 }, { 4232, 10, -4 }, { 10491, 10, -4 }, { -6098, 10, -4 }, { 494, 10, -4 }, { -23095, 10, -4 }, { -129, 10, -2 }, { -29089, 10, -4 }, { -43925, 10, -4 }, { -40424, 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 "00A9361600000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 195253, 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 { 35534, 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 { "10816530 23 16701455809235759793", "11244481 83 14160652954850365965", "12156800 1 16695213675703464893", "13165054 342 17035617300623046145", "19026451 147 17196253715519900054", "229495 10 17605828123701355047", "238 59 16685956212914657986", "2803657 2 18051099580794612354", "35225 105 18264227849444196543", "445580 8 17985260773232022729", "6438718 38 18129677313429931210" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49101, 10, -2 }, { 706, 10, -2 }, { 463, 10, -2 }, { 307, 10, -2 }, { 236, 10, -2 }, { 106, 10, -2 }, { 263, 10, -2 }, { 136, 10, -2 }, { -78, 10, -2 }, { -49, 10, -2 }, { -263, 10, -2 }, { 152, 10, -2 }, { -79, 10, -2 }, { -181, 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 { 942751, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2988, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 21, 14, 81, 154, 159, 151, 17, 122, 49, 181, 26, 99, 70, 199, 69, 12, 13, 10, 22, 86, 36, 172, 155, 183, 186, 97, 7, 130, 123, 157, 48, 53, 160, 145, 119, 25, 30, 189, 72, 180, 191, 179, 8, 171, 107, 16, 200, 168, 42, 117, 92, 9, 47, 29, 165, 40, 51, 23, 44, 114, 163, 156, 140, 102, 60, 112, 84, 115, 176, 120, 198, 58, 79, 190, 109, 135, 73, 204, 63, 132, 161, 64, 41, 137, 55, 121, 32, 174, 187, 164, 5, 28, 111, 76, 129, 39, 83, 54, 98, 35, 133, 2, 34, 196, 203, 31, 101, 104, 85, 108, 184, 153, 148, 147, 20, 152, 146, 27, 202, 113, 67, 3, 136, 96, 38, 116, 143, 106, 11, 66, 100, 125, 188, 65, 131, 24, 158, 170, 93, 105, 80, 91, 139, 144, 95, 6, 118, 75, 94, 103, 175, 110, 19, 173, 149, 194, 37, 87, 50, 162, 82, 141, 59, 182, 77, 68, 128, 78, 61, 178, 62, 52, 33, 18, 177, 138, 185, 45, 74, 127, 201, 142, 126, 46, 88, 167, 89, 56, 169, 43, 57, 193, 150, 71, 197, 90, 195, 192, 166, 15, 1, 134, 124 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "10 -0.29", "11 -0.29", "12 -0.29", "13 0.14", "15 0.28", "18 -0.29", "2 -0.68", "20 -0.29", "21 0.14", "23 0.06", "24 0.66", "25 0.28", "26 0.1", "27 0.1", "3 -0.43", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "4 -0.57", "46 0.15", "5 -0.05", "50 0.15", "6 -0.05", "7 0.51", "8 0.23", "9 -0.29" } }, { 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 { 156, 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 { "7", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "4 20 21 22 23 hydrophobe", "5 11 13 14 16 17 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }