PC-Compounds ::= { { id { id cid 56807699 }, 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 }, element { s, s, f, f, f, o, o, o, n, n, 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, 1, 1, 2, 2, 3, 4, 5, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 6, 7, 9, 16, 16, 19, 28, 28, 28, 15, 11, 14, 15, 17, 36, 12, 15, 29, 13, 30, 31, 14, 32, 33, 34, 35, 18, 20, 37, 38, 21, 39, 21, 24, 22, 23, 40, 25, 41, 26, 42, 43, 44, 45, 27, 46, 27, 47, 28 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 12, bottom 15, below 29, 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, 46, 47 }, conformers { { x { { -25219, 10, -4 }, { -2981, 10, -4 }, { 5332, 10, -3 }, { 42219, 10, -4 }, { 55764, 10, -4 }, { -147, 10, -2 }, { -3809, 10, -3 }, { -14839, 10, -4 }, { -27584, 10, -4 }, { -9492, 10, -4 }, { -30315, 10, -4 }, { -41481, 10, -4 }, { -40516, 10, -4 }, { -36877, 10, -4 }, { -17489, 10, -4 }, { -18769, 10, -4 }, { 3355, 10, -4 }, { -23831, 10, -4 }, { -2882, 10, -4 }, { 14543, 10, -4 }, { -14626, 10, -4 }, { 22629, 10, -4 }, { 16845, 10, -4 }, { 9029, 10, -4 }, { 33019, 10, -4 }, { 27235, 10, -4 }, { 35322, 10, -4 }, { 46411, 10, -4 }, { -33497, 10, -4 }, { -51173, 10, -4 }, { -40786, 10, -4 }, { -32569, 10, -4 }, { -49845, 10, -4 }, { -45846, 10, -4 }, { -32019, 10, -4 }, { -12595, 10, -4 }, { 3003, 10, -4 }, { 4939, 10, -4 }, { -33662, 10, -4 }, { -16578, 10, -4 }, { 20945, 10, -4 }, { 10702, 10, -4 }, { 17947, 10, -4 }, { 1088, 10, -3 }, { 7708, 10, -4 }, { 39197, 10, -4 }, { 28959, 10, -4 } }, y { { 6499, 10, -4 }, { 19976, 10, -4 }, { 1998, 10, -4 }, { 17614, 10, -4 }, { 4851, 10, -4 }, { 547, 10, -4 }, { 9662, 10, -4 }, { -27471, 10, -4 }, { -2792, 10, -4 }, { -26219, 10, -4 }, { -17341, 10, -4 }, { -20581, 10, -4 }, { -9549, 10, -4 }, { 2612, 10, -4 }, { -24126, 10, -4 }, { 21371, 10, -4 }, { -32805, 10, -4 }, { 34105, 10, -4 }, { 36436, 10, -4 }, { -23081, 10, -4 }, { 42832, 10, -4 }, { -24397, 10, -4 }, { -12728, 10, -4 }, { 41984, 10, -4 }, { -15362, 10, -4 }, { -3692, 10, -4 }, { -5009, 10, -4 }, { 4668, 10, -4 }, { -19867, 10, -4 }, { -19873, 10, -4 }, { -30564, 10, -4 }, { -11747, 10, -4 }, { -8157, 10, -4 }, { 6794, 10, -4 }, { 10247, 10, -4 }, { -22863, 10, -4 }, { -40446, 10, -4 }, { -37956, 10, -4 }, { 37048, 10, -4 }, { 53267, 10, -4 }, { -32404, 10, -4 }, { -11645, 10, -4 }, { 40991, 10, -4 }, { 36834, 10, -4 }, { 52629, 10, -4 }, { -16557, 10, -4 }, { 4335, 10, -4 } }, z { { 12657, 10, -4 }, { -87, 10, -3 }, { -13488, 10, -4 }, { -3207, 10, -4 }, { 7929, 10, -4 }, { 20687, 10, -4 }, { 18566, 10, -4 }, { -14761, 10, -4 }, { -139, 10, -3 }, { 7862, 10, -4 }, { 23, 10, -3 }, { -9633, 10, -4 }, { -20038, 10, -4 }, { -11688, 10, -4 }, { -3245, 10, -4 }, { 5613, 10, -4 }, { 7225, 10, -4 }, { 4201, 10, -4 }, { -5591, 10, -4 }, { 4834, 10, -4 }, { -229, 10, -3 }, { -6455, 10, -4 }, { 13894, 10, -4 }, { -1238, 10, -3 }, { -8683, 10, -4 }, { 11666, 10, -4 }, { 378, 10, -4 }, { -2023, 10, -4 }, { 10401, 10, -4 }, { -4538, 10, -4 }, { -14061, 10, -4 }, { -2726, 10, -3 }, { -25573, 10, -4 }, { -6998, 10, -4 }, { -17814, 10, -4 }, { 16935, 10, -4 }, { -625, 10, -4 }, { 16765, 10, -4 }, { 7641, 10, -4 }, { -4411, 10, -4 }, { -13606, 10, -4 }, { 22788, 10, -4 }, { -6099, 10, -4 }, { -21866, 10, -4 }, { -14591, 10, -4 }, { -17541, 10, -4 }, { 18787, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0362D11300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 440882, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10087517 78 18340197614056323256", "10498660 4 18409442566233128551", "10670039 82 18411706478656136630", "10871710 139 18411140195391297061", "1100329 8 18192715776572533843", "11211813 163 18192735375478951806", "11513181 2 18130223731643216030", "12100795 323 17904765479327693276", "12539773 59 17846509140194040169", "12553582 1 18408604781390988641", "12788726 201 18337940225640781825", "13122387 1 18410575046187994228", "1361 2 17976814281900421397", "13773456 30 17323775791891592892", "13911987 19 18187646950479857422", "14790565 3 17837205970886450961", "14840074 17 18269003007607432393", "151778 21 17403746549212292832", "15210252 30 18262221313706391701", "17492 54 18335129929781264723", "17921350 177 17550950287088659318", "20642791 239 18264188349432276567", "20764821 26 18120649137328283868", "21864079 5 18192434069425061234", "22113638 7 18124870415733184614", "22907989 373 17985529088560657893", "238 59 16966306909021622445", "25265897 201 17698752232025723221", "35225 105 17630590237728424109", "463206 1 18265615575026820485", "469060 322 18265911305047836995", "5048184 11 18123751950398958792", "508706 21 18339085891604396358", "5252454 2 18056763122028734617", "6036956 94 18043256936264324212" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53453, 10, -2 }, { 875, 10, -2 }, { 539, 10, -2 }, { 156, 10, -2 }, { 881, 10, -2 }, { 46, 10, -1 }, { 13, 10, -2 }, { -59, 10, -2 }, { -18, 10, -1 }, { -229, 10, -2 }, { -118, 10, -2 }, { -89, 10, -2 }, { -24, 10, -2 }, { -139, 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 { 1112843, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3067, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 169, 44, 18, 131, 14, 201, 200, 196, 103, 3, 163, 90, 149, 223, 132, 121, 189, 120, 84, 179, 184, 100, 186, 79, 188, 108, 53, 16, 187, 37, 142, 20, 34, 167, 161, 67, 85, 15, 28, 50, 80, 99, 152, 83, 191, 148, 178, 112, 94, 202, 229, 13, 197, 69, 5, 88, 138, 36, 226, 136, 124, 206, 164, 117, 39, 140, 207, 109, 45, 168, 129, 183, 64, 65, 89, 116, 139, 159, 17, 48, 105, 128, 181, 130, 155, 220, 7, 122, 31, 204, 212, 22, 81, 93, 135, 224, 190, 215, 97, 107, 134, 52, 54, 62, 211, 177, 141, 77, 71, 102, 228, 137, 82, 118, 26, 30, 199, 146, 176, 9, 218, 86, 8, 21, 213, 46, 51, 57, 11, 127, 98, 63, 145, 171, 221, 174, 208, 110, 123, 125, 76, 58, 195, 68, 156, 60, 198, 70, 126, 33, 12, 23, 193, 95, 147, 41, 6, 209, 157, 92, 40, 75, 2, 113, 35, 133, 56, 173, 101, 66, 114, 73, 111, 49, 144, 29, 72, 203, 153, 227, 230, 25, 42, 182, 43, 154, 210, 27, 4, 185, 61, 217, 38, 165, 106, 143, 222, 150, 205, 96, 10, 59, 194, 231, 74, 19, 151, 78, 162, 175, 115, 170, 87, 119, 55, 91, 216, 158, 160, 24, 192, 104, 180, 32, 219, 47, 166, 225, 214, 172 } } } } }, 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 1.5", "10 -0.73", "11 0.42", "14 0.36", "15 0.57", "16 -0.02", "17 0.44", "18 -0.15", "19 -0.14", "2 -0.08", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 -0.15", "27 -0.14", "28 1.16", "3 -0.34", "36 0.37", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "5 -0.34", "6 -0.65", "7 -0.65", "8 -0.57", "9 -0.85" } }, { 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 { 8, 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 { "7", "1 10 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 2 16 18 19 21 rings", "5 9 11 12 13 14 rings", "6 20 22 23 25 26 27 rings" } } }, count { heavy-atom 28, 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 2 } } }