PC-Compounds ::= { { id { id cid 20846133 }, 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, o, 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, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 8, 42, 13, 53, 14, 54, 25, 59, 25, 7, 8, 26, 27, 9, 29, 30, 10, 28, 11, 31, 32, 12, 33, 34, 15, 35, 36, 14, 37, 14, 16, 38, 39, 40, 41, 17, 43, 44, 18, 45, 21, 50, 20, 22, 46, 47, 24, 48, 49, 23, 51, 52, 23, 55, 56, 25, 57, 58 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 10, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 14, bottom 16, below 38, parity any, type tetrahedral }, planar { left 12, ltop 10, lbottom 37, right 14, rtop 3, rbottom 13, parity same, type planar }, planar { left 17, ltop 16, lbottom 45, right 18, rtop 21, rbottom 50, parity same, type planar }, planar { left 22, ltop 19, lbottom 55, right 23, rtop 21, rbottom 56, 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 { { 5544, 10, -4 }, { -44974, 10, -4 }, { -36943, 10, -4 }, { 1975, 10, -3 }, { 1209, 10, -4 }, { 729, 10, -3 }, { 22413, 10, -4 }, { -394, 10, -4 }, { 26418, 10, -4 }, { -15151, 10, -4 }, { 41536, 10, -4 }, { -22918, 10, -4 }, { -31318, 10, -4 }, { -30111, 10, -4 }, { 44875, 10, -4 }, { -26672, 10, -4 }, { -24223, 10, -4 }, { -12737, 10, -4 }, { 18782, 10, -4 }, { 11631, 10, -4 }, { 534, 10, -4 }, { 1075, 10, -3 }, { 2605, 10, -4 }, { 19725, 10, -4 }, { 12379, 10, -4 }, { 2899, 10, -4 }, { 5985, 10, -4 }, { 29, 10, -3 }, { 26728, 10, -4 }, { 26955, 10, -4 }, { 22339, 10, -4 }, { 21809, 10, -4 }, { -15811, 10, -4 }, { -19733, 10, -4 }, { 45896, 10, -4 }, { 46112, 10, -4 }, { -22438, 10, -4 }, { -25586, 10, -4 }, { 40717, 10, -4 }, { 55724, 10, -4 }, { 40862, 10, -4 }, { 5023, 10, -4 }, { -34362, 10, -4 }, { -17665, 10, -4 }, { -32912, 10, -4 }, { 21625, 10, -4 }, { 28255, 10, -4 }, { 1911, 10, -4 }, { 9462, 10, -4 }, { -12943, 10, -4 }, { 1495, 10, -4 }, { 8333, 10, -4 }, { -4764, 10, -3 }, { -35547, 10, -4 }, { 11677, 10, -4 }, { -25, 10, -2 }, { 29262, 10, -4 }, { 21693, 10, -4 }, { 1503, 10, -3 } }, y { { 26139, 10, -4 }, { 3792, 10, -4 }, { 3011, 10, -4 }, { 4222, 10, -4 }, { -8635, 10, -4 }, { 32983, 10, -4 }, { 3044, 10, -3 }, { 24537, 10, -4 }, { 16441, 10, -4 }, { 28792, 10, -4 }, { 14406, 10, -4 }, { 20875, 10, -4 }, { 3275, 10, -4 }, { 9672, 10, -4 }, { 771, 10, -4 }, { -11378, 10, -4 }, { -16307, 10, -4 }, { -20997, 10, -4 }, { -27725, 10, -4 }, { -21911, 10, -4 }, { -22099, 10, -4 }, { -38265, 10, -4 }, { -35762, 10, -4 }, { -10975, 10, -4 }, { -5303, 10, -4 }, { 31527, 10, -4 }, { 43596, 10, -4 }, { 13925, 10, -4 }, { 37817, 10, -4 }, { 32373, 10, -4 }, { 8928, 10, -4 }, { 14602, 10, -4 }, { 39329, 10, -4 }, { 28303, 10, -4 }, { 222, 10, -2 }, { 15348, 10, -4 }, { 248, 10, -2 }, { 8731, 10, -4 }, { -296, 10, -4 }, { -518, 10, -4 }, { -7272, 10, -4 }, { 35554, 10, -4 }, { -17824, 10, -4 }, { -1252, 10, -3 }, { -16301, 10, -4 }, { -1966, 10, -3 }, { -32268, 10, -4 }, { -17802, 10, -4 }, { -29967, 10, -4 }, { -24429, 10, -4 }, { -14183, 10, -4 }, { -20221, 10, -4 }, { 13144, 10, -4 }, { 7837, 10, -4 }, { -48477, 10, -4 }, { -44186, 10, -4 }, { -15093, 10, -4 }, { -2778, 10, -4 }, { 7973, 10, -4 } }, z { { -10757, 10, -4 }, { 11178, 10, -4 }, { -1664, 10, -3 }, { -41195, 10, -4 }, { -38608, 10, -4 }, { 12349, 10, -4 }, { 13116, 10, -4 }, { 2109, 10, -4 }, { 17864, 10, -4 }, { 1521, 10, -4 }, { 18932, 10, -4 }, { -8659, 10, -4 }, { 6963, 10, -4 }, { -6678, 10, -4 }, { 24803, 10, -4 }, { 7282, 10, -4 }, { 21258, 10, -4 }, { 26368, 10, -4 }, { -3749, 10, -4 }, { -15969, 10, -4 }, { 19458, 10, -4 }, { 3286, 10, -4 }, { 13642, 10, -4 }, { -22971, 10, -4 }, { -34902, 10, -4 }, { 22295, 10, -4 }, { 9848, 10, -4 }, { 4745, 10, -4 }, { 20003, 10, -4 }, { 3323, 10, -4 }, { 10999, 10, -4 }, { 2765, 10, -3 }, { -151, 10, -3 }, { 11446, 10, -4 }, { 25287, 10, -4 }, { 9018, 10, -4 }, { -18808, 10, -4 }, { 14508, 10, -4 }, { 34873, 10, -4 }, { 25452, 10, -4 }, { 18556, 10, -4 }, { -13133, 10, -4 }, { 2829, 10, -4 }, { 1171, 10, -4 }, { 2782, 10, -3 }, { 3111, 10, -4 }, { -6922, 10, -4 }, { -12964, 10, -4 }, { -23107, 10, -4 }, { 36703, 10, -4 }, { 11965, 10, -4 }, { 26944, 10, -4 }, { 11373, 10, -4 }, { -24971, 10, -4 }, { -312, 10, -4 }, { 18258, 10, -4 }, { -26447, 10, -4 }, { -15973, 10, -4 }, { -48933, 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 "013E163500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 172106, 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 { 55882, 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 { "12156800 1 17754759426225692692", "12788726 201 17262766128995817989", "13615921 28 17185284575589253078", "19777482 4 10440564664808485839", "20764821 26 18191046653285999067", "21795232 40 16338117867633645596", "35225 105 17608635442868974350", "3524813 1 17182840747418843071", "484985 159 17254512473611248808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 61, 10, -1 }, { 505, 10, -2 }, { 407, 10, -2 }, { 21, 10, -2 }, { 72, 10, -2 }, { -49, 10, -1 }, { -268, 10, -2 }, { 353, 10, -2 }, { -186, 10, -2 }, { 191, 10, -2 }, { -227, 10, -2 }, { 175, 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 { 920911, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2971, 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 { 2, 105, 123, 148, 222, 98, 170, 64, 162, 139, 1, 75, 179, 156, 32, 163, 223, 60, 237, 128, 211, 226, 225, 199, 131, 204, 83, 187, 97, 99, 7, 89, 203, 5, 53, 130, 245, 210, 115, 159, 96, 247, 220, 77, 146, 135, 243, 143, 150, 114, 88, 34, 109, 63, 185, 110, 167, 149, 152, 121, 43, 136, 239, 19, 176, 10, 145, 138, 21, 61, 12, 94, 241, 134, 195, 190, 180, 30, 240, 196, 219, 234, 224, 250, 22, 252, 256, 168, 125, 233, 14, 218, 82, 65, 194, 41, 229, 213, 126, 208, 44, 238, 155, 137, 62, 17, 246, 106, 191, 242, 58, 216, 85, 11, 212, 255, 140, 200, 254, 73, 230, 171, 248, 27, 74, 93, 54, 59, 132, 122, 173, 37, 118, 113, 116, 153, 78, 119, 76, 205, 127, 4, 6, 31, 227, 39, 207, 40, 33, 172, 56, 80, 26, 8, 144, 103, 249, 253, 69, 84, 197, 90, 215, 147, 177, 206, 166, 51, 120, 209, 104, 193, 68, 107, 174, 235, 29, 188, 160, 36, 236, 35, 20, 108, 221, 129, 28, 189, 47, 15, 46, 117, 186, 169, 48, 52, 95, 23, 201, 161, 24, 182, 231, 202, 3, 86, 71, 16, 100, 228, 49, 81, 124, 217, 214, 142, 70, 87, 57, 79, 244, 158, 38, 45, 50, 198, 102, 232, 25, 178, 92, 183, 18, 151, 251, 42, 157, 72, 141, 184, 55, 165, 133, 9, 101, 175, 164, 181, 154, 112, 91, 66, 192, 67, 13, 111 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "10 0.14", "12 -0.29", "13 0.42", "14 -0.06", "16 0.14", "17 -0.29", "18 -0.29", "19 0.14", "2 -0.68", "21 0.28", "22 -0.29", "23 -0.29", "24 0.06", "25 0.66", "3 -0.53", "37 0.15", "4 -0.65", "42 0.4", "45 0.15", "5 -0.57", "50 0.15", "53 0.4", "54 0.45", "55 0.15", "56 0.15", "59 0.5", "8 0.28" } }, { 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 { 15, 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 { "11", "1 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 19 20 22 24 hydrophobe", "4 6 7 9 11 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 17 } } }