PC-Compounds ::= { { id { id cid 53883969 }, 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 }, element { s, s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 10, 12, 12, 13, 9, 11, 8, 32, 24, 25, 24, 12, 14, 9, 10, 27, 28, 29, 30, 31, 15, 16, 14, 20, 21, 18, 33, 19, 34, 18, 19, 24, 35, 36, 22, 37, 23, 38, 23, 39, 40, 26, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 10, below 27, parity any, 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 }, conformers { { x { { 41823, 10, -4 }, { 14591, 10, -4 }, { 23389, 10, -4 }, { 51413, 10, -4 }, { -37202, 10, -4 }, { -39278, 10, -4 }, { 1836, 10, -3 }, { 43899, 10, -4 }, { 29806, 10, -4 }, { 44468, 10, -4 }, { 9812, 10, -4 }, { 24467, 10, -4 }, { 72, 10, -3 }, { 4731, 10, -4 }, { 2182, 10, -4 }, { 3609, 10, -4 }, { -17854, 10, -4 }, { -1165, 10, -3 }, { -10224, 10, -4 }, { -12743, 10, -4 }, { -5099, 10, -4 }, { -2227, 10, -3 }, { -1852, 10, -3 }, { -32278, 10, -4 }, { -51334, 10, -4 }, { -54818, 10, -4 }, { 48952, 10, -4 }, { 30435, 10, -4 }, { 24453, 10, -4 }, { 37655, 10, -4 }, { 54481, 10, -4 }, { 60579, 10, -4 }, { 657, 10, -3 }, { 951, 10, -3 }, { -1736, 10, -3 }, { -14894, 10, -4 }, { -1575, 10, -3 }, { -2282, 10, -4 }, { -3275, 10, -3 }, { -26074, 10, -4 }, { -54279, 10, -4 }, { -56563, 10, -4 }, { -6557, 10, -3 }, { -49499, 10, -4 }, { -51747, 10, -4 } }, y { { -1723, 10, -3 }, { -21796, 10, -4 }, { 20289, 10, -4 }, { 21873, 10, -4 }, { 7403, 10, -4 }, { 1754, 10, -3 }, { -18694, 10, -4 }, { 10733, 10, -4 }, { 15287, 10, -4 }, { -602, 10, -4 }, { 18687, 10, -4 }, { -19179, 10, -4 }, { -22388, 10, -4 }, { -20519, 10, -4 }, { 1849, 10, -3 }, { 17253, 10, -4 }, { 15423, 10, -4 }, { 16857, 10, -4 }, { 1562, 10, -3 }, { -24365, 10, -4 }, { -20636, 10, -4 }, { -24437, 10, -4 }, { -22599, 10, -4 }, { 13737, 10, -4 }, { 5156, 10, -4 }, { -1907, 10, -4 }, { 7571, 10, -4 }, { 23513, 10, -4 }, { 6924, 10, -4 }, { 1219, 10, -4 }, { -839, 10, -4 }, { 18908, 10, -4 }, { 19904, 10, -4 }, { 1737, 10, -3 }, { 1692, 10, -3 }, { 14473, 10, -4 }, { -25785, 10, -4 }, { -1919, 10, -3 }, { -2592, 10, -3 }, { -22657, 10, -4 }, { -1051, 10, -4 }, { 14769, 10, -4 }, { -3793, 10, -4 }, { -11451, 10, -4 }, { 4105, 10, -4 } }, z { { -3369, 10, -4 }, { -15905, 10, -4 }, { 1296, 10, -4 }, { -1849, 10, -4 }, { -6831, 10, -4 }, { 13733, 10, -4 }, { 9421, 10, -4 }, { -669, 10, -3 }, { -10404, 10, -4 }, { 3591, 10, -4 }, { 2014, 10, -4 }, { -2186, 10, -4 }, { -5681, 10, -4 }, { 7582, 10, -4 }, { -9661, 10, -4 }, { 14426, 10, -4 }, { 3485, 10, -4 }, { -8925, 10, -4 }, { 15161, 10, -4 }, { -9147, 10, -4 }, { 17714, 10, -4 }, { 1071, 10, -4 }, { 14335, 10, -4 }, { 4254, 10, -4 }, { -7254, 10, -4 }, { -20182, 10, -4 }, { -15901, 10, -4 }, { -17627, 10, -4 }, { -14969, 10, -4 }, { 11975, 10, -4 }, { 8056, 10, -4 }, { -526, 10, -4 }, { -19494, 10, -4 }, { 23548, 10, -4 }, { -18174, 10, -4 }, { 24908, 10, -4 }, { -19482, 10, -4 }, { 28105, 10, -4 }, { -1399, 10, -4 }, { 22144, 10, -4 }, { 128, 10, -3 }, { -674, 10, -3 }, { -20836, 10, -4 }, { -20909, 10, -4 }, { -28803, 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 "0336344100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 624803, 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 { 40672, 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 { "104564 63 18194693785227112466", "107951 10 17749946777731481659", "1100329 8 18337394834025518946", "11135609 187 18411694409250213901", "11513181 2 17845380937984469215", "11578080 2 13046524119347960558", "12156800 1 17412424251392096290", "12422481 6 18048634591852962307", "12596599 1 17484529931799155807", "12788726 201 17775294819745255401", "13140716 1 18409174290434522250", "13583140 156 17167869629532733424", "14117953 113 17185588018859284109", "14251745 187 18410290358659902016", "14787075 74 18342452600060346269", "14931854 50 18413668015209406317", "15219462 58 15554456179740868614", "16752209 62 18194974173862011796", "17138139 8 17986371481802259287", "17492 54 18261955141946186863", "17909252 39 17915445319769152599", "20691752 17 18041847190557757493", "20905425 154 18196104449628794783", "21236236 1 18266186209478607044", "21623110 236 18411987940257295897", "23227448 37 18334582338652116378", "23566358 2 18338245941734995551", "27425 322 16443908404558072141", "4340502 62 18339376183832805513", "484989 97 18335987566511470655", "6287921 2 17484531039879931110", "6669772 16 17967248693651180370" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51431, 10, -2 }, { 891, 10, -2 }, { 372, 10, -2 }, { 161, 10, -2 }, { 183, 10, -2 }, { 98, 10, -2 }, { 8, 10, -2 }, { -298, 10, -2 }, { -332, 10, -2 }, { -89, 10, -2 }, { 3, 10, -1 }, { 115, 10, -2 }, { 3, 10, -1 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1067883, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2948, 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 "2012.02.08" }, value ivec { 1, 149, 11, 52, 158, 73, 114, 7, 51, 112, 94, 99, 98, 19, 45, 39, 6, 63, 159, 9, 17, 157, 10, 60, 28, 161, 131, 38, 134, 125, 70, 141, 67, 25, 42, 72, 154, 145, 5, 139, 26, 32, 103, 75, 71, 104, 36, 117, 85, 65, 100, 163, 8, 150, 93, 34, 23, 83, 153, 124, 102, 123, 54, 55, 79, 95, 16, 18, 22, 108, 121, 24, 136, 81, 109, 47, 115, 50, 37, 133, 146, 59, 41, 49, 78, 61, 116, 101, 91, 119, 14, 33, 20, 84, 155, 35, 97, 77, 62, 138, 3, 15, 165, 113, 148, 152, 160, 132, 74, 43, 143, 2, 46, 164, 29, 135, 64, 30, 106, 120, 92, 107, 57, 90, 13, 129, 48, 127, 140, 21, 88, 82, 130, 53, 151, 58, 128, 96, 144, 12, 4, 40, 56, 118, 68, 122, 105, 76, 27, 44, 156, 80, 87, 126, 110, 147, 69, 111, 137, 89, 142, 66, 31, 162, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.29", "10 0.23", "11 0.08", "12 0.43", "13 0.04", "14 0.23", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.63", "25 0.28", "3 -0.36", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.68", "40 0.15", "5 -0.43", "6 -0.57", "7 -0.57", "8 0.28", "9 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 { 9, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "5 2 7 12 13 14 rings", "6 11 15 16 17 18 19 rings", "6 13 14 20 21 22 23 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }