PC-Compounds ::= { { id { id cid 5281078 }, 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 }, element { o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 21, 21, 21, 22, 22, 23, 23, 25, 25, 25, 25, 26, 27, 27, 27, 28, 28, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 12, 13, 22, 24, 18, 29, 19, 31, 20, 59, 24, 29, 9, 10, 11, 12, 32, 33, 13, 34, 35, 18, 36, 37, 38, 39, 40, 41, 16, 17, 22, 19, 20, 21, 20, 24, 19, 27, 42, 43, 23, 44, 45, 46, 47, 26, 48, 26, 28, 49, 50, 30, 51, 52, 53, 29, 54, 55, 56, 57, 58, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, single, single, single, single, single } }, stereo { planar { left 23, ltop 21, lbottom 48, right 26, rtop 25, rbottom 30, 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, 60, 61, 62 }, conformers { { x { { 57263, 10, -4 }, { 23926, 10, -4 }, { -345, 10, -3 }, { -26604, 10, -4 }, { -1278, 10, -3 }, { 15211, 10, -4 }, { -15056, 10, -4 }, { 29812, 10, -4 }, { 35199, 10, -4 }, { 40329, 10, -4 }, { 18373, 10, -4 }, { 47197, 10, -4 }, { 52199, 10, -4 }, { 5361, 10, -4 }, { -1974, 10, -3 }, { 2358, 10, -4 }, { -4216, 10, -4 }, { 7444, 10, -4 }, { -1693, 10, -3 }, { -10105, 10, -4 }, { -33532, 10, -4 }, { 19366, 10, -4 }, { -34639, 10, -4 }, { 1416, 10, -3 }, { -38187, 10, -4 }, { -37581, 10, -4 }, { -1018, 10, -4 }, { -24969, 10, -4 }, { -14081, 10, -4 }, { -40445, 10, -4 }, { -34865, 10, -4 }, { 28025, 10, -4 }, { 38225, 10, -4 }, { 43666, 10, -4 }, { 36531, 10, -4 }, { 14238, 10, -4 }, { 21264, 10, -4 }, { 44327, 10, -4 }, { 516, 10, -2 }, { 60275, 10, -4 }, { 49482, 10, -4 }, { 10729, 10, -4 }, { 3897, 10, -4 }, { -41139, 10, -4 }, { -3625, 10, -3 }, { 20261, 10, -4 }, { 25524, 10, -4 }, { -32975, 10, -4 }, { -46064, 10, -4 }, { -41281, 10, -4 }, { 9662, 10, -4 }, { -6229, 10, -4 }, { -3894, 10, -4 }, { -26114, 10, -4 }, { -21874, 10, -4 }, { -33347, 10, -4 }, { -50555, 10, -4 }, { -39768, 10, -4 }, { -4815, 10, -4 }, { -37116, 10, -4 }, { -29951, 10, -4 }, { -44259, 10, -4 } }, y { { -10195, 10, -4 }, { 24109, 10, -4 }, { -28459, 10, -4 }, { 22695, 10, -4 }, { 525, 10, -3 }, { 11937, 10, -4 }, { -26552, 10, -4 }, { -1241, 10, -3 }, { -19115, 10, -4 }, { -10987, 10, -4 }, { -19758, 10, -4 }, { -11341, 10, -4 }, { -3396, 10, -4 }, { 24652, 10, -4 }, { 13946, 10, -4 }, { 1762, 10, -3 }, { 26485, 10, -4 }, { -21073, 10, -4 }, { 2104, 10, -3 }, { 12115, 10, -4 }, { 8176, 10, -4 }, { 29216, 10, -4 }, { -5793, 10, -4 }, { 17241, 10, -4 }, { -30336, 10, -4 }, { -171, 10, -2 }, { 34093, 10, -4 }, { -37998, 10, -4 }, { -30455, 10, -4 }, { -17853, 10, -4 }, { 34245, 10, -4 }, { -19394, 10, -4 }, { -29392, 10, -4 }, { -20869, 10, -4 }, { -5496, 10, -4 }, { -14526, 10, -4 }, { -29739, 10, -4 }, { -1331, 10, -4 }, { -16642, 10, -4 }, { -2843, 10, -4 }, { 6877, 10, -4 }, { -26741, 10, -4 }, { -11185, 10, -4 }, { 14296, 10, -4 }, { 8889, 10, -4 }, { 40111, 10, -4 }, { 24778, 10, -4 }, { -6576, 10, -4 }, { -36587, 10, -4 }, { -28623, 10, -4 }, { 33692, 10, -4 }, { 29944, 10, -4 }, { 44588, 10, -4 }, { -47705, 10, -4 }, { -4004, 10, -3 }, { -24628, 10, -4 }, { -21724, 10, -4 }, { -827, 10, -3 }, { 4967, 10, -4 }, { 36679, 10, -4 }, { 42782, 10, -4 }, { 32281, 10, -4 } }, z { { -7871, 10, -4 }, { 11945, 10, -4 }, { -192, 10, -4 }, { -18539, 10, -4 }, { 23927, 10, -4 }, { 29549, 10, -4 }, { -20061, 10, -4 }, { -682, 10, -4 }, { -12597, 10, -4 }, { 9483, 10, -4 }, { 4681, 10, -4 }, { -17937, 10, -4 }, { 362, 10, -3 }, { -1305, 10, -4 }, { 2688, 10, -4 }, { 10183, 10, -4 }, { -11109, 10, -4 }, { -5806, 10, -4 }, { -9043, 10, -4 }, { 12529, 10, -4 }, { 4698, 10, -4 }, { -837, 10, -4 }, { -712, 10, -4 }, { 1867, 10, -3 }, { -1392, 10, -4 }, { 6008, 10, -4 }, { -23523, 10, -4 }, { -1248, 10, -4 }, { -8496, 10, -4 }, { 20752, 10, -4 }, { -17382, 10, -4 }, { -20837, 10, -4 }, { -1021, 10, -3 }, { 12908, 10, -4 }, { 18168, 10, -4 }, { 13395, 10, -4 }, { 8237, 10, -4 }, { -21391, 10, -4 }, { -26444, 10, -4 }, { 10988, 10, -4 }, { 899, 10, -4 }, { -14554, 10, -4 }, { -8954, 10, -4 }, { -267, 10, -4 }, { 15269, 10, -4 }, { -76, 10, -3 }, { -8706, 10, -4 }, { -11453, 10, -4 }, { 2996, 10, -4 }, { -11791, 10, -4 }, { -25897, 10, -4 }, { -32217, 10, -4 }, { -22348, 10, -4 }, { -6198, 10, -4 }, { 9069, 10, -4 }, { 25611, 10, -4 }, { 224, 10, -2 }, { 25918, 10, -4 }, { 29486, 10, -4 }, { -6944, 10, -4 }, { -2214, 10, -3 }, { -22622, 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 "0050953600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 707194, 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 { 50838, 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 { "10032420 55 18040150704045344042", "10290309 65 18267310819814463094", "11112241 14 16700016510181568160", "11135609 187 17978218367039446909", "11421498 54 17821726143798920730", "11513181 2 17558275594319840374", "12422481 6 18054485149380504648", "13402501 40 18342176635574512811", "13615921 28 17131835369405091873", "14790565 3 17400077470400149333", "17492 54 18264479590642015239", "18336668 15 18270126828269919538", "19319366 153 16662889112105292321", "19930381 70 16896516486654117533", "20775530 9 18341331209616385514", "20905425 154 17912936272429973575", "469060 322 18189074069433708242", "508706 21 18339347634995077015", "57527358 35 15866626085113682865" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5919, 10, -1 }, { 854, 10, -2 }, { 53, 10, -1 }, { 219, 10, -2 }, { 805, 10, -2 }, { 25, 10, -2 }, { 5, 10, -1 }, { -555, 10, -2 }, { -72, 10, -2 }, { -355, 10, -2 }, { -244, 10, -2 }, { -1, 10, -2 }, { 107, 10, -2 }, { 205, 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 { 1241373, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3367, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 108, 12, 31, 206, 62, 29, 161, 142, 38, 150, 109, 96, 153, 16, 105, 50, 169, 143, 168, 57, 45, 145, 144, 61, 113, 190, 129, 102, 160, 53, 54, 103, 179, 14, 39, 13, 97, 94, 11, 40, 121, 74, 63, 115, 25, 122, 198, 171, 15, 90, 155, 205, 9, 52, 77, 193, 3, 164, 110, 65, 83, 177, 60, 167, 120, 28, 197, 181, 119, 98, 43, 200, 68, 148, 30, 4, 27, 44, 85, 5, 189, 131, 152, 186, 70, 125, 111, 196, 106, 99, 114, 116, 187, 18, 151, 55, 48, 112, 87, 165, 92, 173, 71, 88, 117, 91, 176, 180, 185, 46, 127, 19, 7, 146, 134, 141, 22, 184, 204, 67, 178, 75, 137, 123, 183, 72, 49, 8, 64, 147, 175, 140, 86, 166, 192, 130, 182, 132, 170, 159, 20, 73, 79, 80, 191, 51, 124, 76, 78, 156, 158, 41, 23, 172, 95, 157, 84, 66, 135, 194, 126, 35, 107, 162, 154, 202, 32, 104, 163, 17, 10, 133, 2, 199, 89, 203, 82, 100, 6, 69, 128, 207, 136, 56, 59, 47, 33, 101, 174, 21, 81, 188, 42, 139, 37, 24, 138, 58, 149, 118, 36, 26, 93, 201, 195 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.56", "10 0.27", "11 0.27", "12 0.28", "13 0.28", "14 -0.14", "15 -0.14", "16 0.09", "17 -0.14", "18 0.28", "19 0.08", "2 -0.43", "20 0.08", "21 0.28", "22 0.42", "23 -0.29", "24 0.63", "25 0.14", "26 -0.28", "27 0.14", "28 0.06", "29 0.66", "3 -0.43", "30 0.14", "31 0.28", "4 -0.36", "48 0.15", "5 -0.53", "59 0.45", "6 -0.57", "7 -0.57", "8 -0.81", "9 0.27" } }, { 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 { 116, 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 { "10", "1 1 acceptor", "1 30 hydrophobe", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "5 2 14 16 22 24 rings", "6 1 8 9 10 12 13 rings", "6 14 15 16 17 19 20 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }