PC-Compounds ::= { { id { id cid 63020487 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17 }, aid2 { 12, 16, 10, 35, 10, 15, 16, 6, 7, 8, 10, 9, 18, 19, 12, 20, 21, 13, 22, 23, 11, 24, 25, 14, 26, 27, 15, 28, 29, 30, 31, 32, 33, 34, 17, 36, 37, 38 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 10, 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 }, conformers { { x { { 27976, 10, -4 }, { 1195, 10, -4 }, { -1794, 10, -4 }, { 28231, 10, -4 }, { -977, 10, -3 }, { -15646, 10, -4 }, { 878, 10, -4 }, { -20952, 10, -4 }, { -2334, 10, -3 }, { -3016, 10, -4 }, { -29533, 10, -4 }, { 13419, 10, -4 }, { -31758, 10, -4 }, { -36997, 10, -4 }, { 15475, 10, -4 }, { 35674, 10, -4 }, { 49958, 10, -4 }, { -22343, 10, -4 }, { -7635, 10, -4 }, { -3748, 10, -4 }, { 3867, 10, -4 }, { -25725, 10, -4 }, { -16496, 10, -4 }, { -31442, 10, -4 }, { -16668, 10, -4 }, { -36443, 10, -4 }, { -21627, 10, -4 }, { -37426, 10, -4 }, { -38856, 10, -4 }, { -27579, 10, -4 }, { -30295, 10, -4 }, { -45226, 10, -4 }, { -41183, 10, -4 }, { 799, 10, -3 }, { 5301, 10, -4 }, { 56176, 10, -4 }, { 51572, 10, -4 }, { 53421, 10, -4 } }, y { { 6513, 10, -4 }, { 30235, 10, -4 }, { 18277, 10, -4 }, { -18114, 10, -4 }, { 8793, 10, -4 }, { -2991, 10, -4 }, { 3933, 10, -4 }, { 16235, 10, -4 }, { -13653, 10, -4 }, { 19309, 10, -4 }, { -24463, 10, -4 }, { -2465, 10, -4 }, { 22816, 10, -4 }, { -3522, 10, -3 }, { -1529, 10, -3 }, { -7358, 10, -4 }, { -6555, 10, -4 }, { 1102, 10, -4 }, { -7852, 10, -4 }, { -3238, 10, -4 }, { 1236, 10, -3 }, { 9407, 10, -4 }, { 24109, 10, -4 }, { -9009, 10, -4 }, { -18474, 10, -4 }, { -19779, 10, -4 }, { -29228, 10, -4 }, { 15408, 10, -4 }, { 28093, 10, -4 }, { 30133, 10, -4 }, { -40388, 10, -4 }, { -30874, 10, -4 }, { -4264, 10, -3 }, { -23093, 10, -4 }, { 36891, 10, -4 }, { -4128, 10, -4 }, { 105, 10, -3 }, { -1614, 10, -3 } }, z { { -5894, 10, -4 }, { -158, 10, -4 }, { 1881, 10, -3 }, { 1962, 10, -4 }, { -234, 10, -3 }, { 6027, 10, -4 }, { -12714, 10, -4 }, { -10315, 10, -4 }, { -1916, 10, -4 }, { 6661, 10, -4 }, { 7007, 10, -4 }, { -7158, 10, -4 }, { -1782, 10, -4 }, { -733, 10, -4 }, { -2517, 10, -4 }, { 651, 10, -4 }, { 441, 10, -3 }, { 13706, 10, -4 }, { 11724, 10, -4 }, { -19622, 10, -4 }, { -19115, 10, -4 }, { -17437, 10, -4 }, { -16543, 10, -4 }, { -7625, 10, -4 }, { -9138, 10, -4 }, { 14117, 10, -4 }, { 12927, 10, -4 }, { 3926, 10, -4 }, { -824, 10, -3 }, { 519, 10, -3 }, { -7674, 10, -4 }, { -6496, 10, -4 }, { 6136, 10, -4 }, { -2206, 10, -4 }, { 5762, 10, -4 }, { -4268, 10, -4 }, { 12118, 10, -4 }, { 8411, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03C19DC700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 241977, 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 { 40659, 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 { "10366900 7 17844794907250903002", "108231 29 18340771567109392698", "12500047 106 18262792943836281852", "12553582 1 18193294085361154383", "12715332 25 18336270046731275629", "13083527 12 18122055674418595935", "13140716 1 18413388743878218792", "14115302 16 18336552594817113244", "14787075 74 18122348140828481686", "15375462 189 18194423287970844459", "16945 1 18195257611148419780", "19784866 135 18260553359484593155", "20645477 70 17758949716732462691", "20681677 274 18410846643299061138", "21339142 51 18410851019285315980", "21452121 199 18044648948011753447", "21501502 16 18260838132336953452", "23402539 116 18196922276063924325", "23419403 2 17973978915967488671", "23557571 272 18272655614888147102", "23559900 14 18268986484947391706", "2748010 2 18272358811088760972", "3086196 2 18408601478497795286", "3250762 1 18339350989712954517", "3312278 4 18411136892498103918", "3421961 26 17977388562135487211", "5493415 88 18339921640141317279", "69090 78 17970066651943661197", "81228 2 18057061115660622553", "9709674 26 18269554936179036566" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33698, 10, -2 }, { 69, 10, -1 }, { 354, 10, -2 }, { 108, 10, -2 }, { 489, 10, -2 }, { 54, 10, -2 }, { -16, 10, -2 }, { 507, 10, -2 }, { -45, 10, -2 }, { -433, 10, -2 }, { -38, 10, -2 }, { -9, 10, -2 }, { -42, 10, -2 }, { 19, 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 { 65496, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 207, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 66, 49, 97, 32, 175, 150, 75, 21, 153, 33, 26, 80, 105, 52, 106, 179, 163, 64, 146, 34, 88, 79, 181, 137, 45, 29, 18, 14, 177, 86, 55, 140, 151, 74, 149, 102, 72, 17, 82, 15, 76, 107, 78, 53, 145, 113, 183, 128, 135, 109, 165, 118, 85, 9, 35, 11, 69, 159, 144, 101, 43, 148, 61, 171, 13, 164, 166, 19, 134, 142, 44, 162, 5, 119, 117, 111, 99, 81, 114, 115, 168, 120, 67, 147, 154, 90, 16, 48, 133, 57, 54, 139, 131, 138, 51, 46, 70, 169, 96, 126, 56, 77, 63, 37, 173, 121, 156, 59, 158, 50, 41, 116, 40, 167, 65, 4, 98, 136, 22, 23, 24, 89, 170, 93, 92, 95, 91, 38, 112, 3, 73, 39, 141, 7, 104, 71, 84, 103, 108, 42, 20, 174, 122, 172, 2, 10, 94, 27, 12, 125, 178, 110, 8, 130, 25, 60, 6, 36, 47, 160, 124, 100, 152, 87, 68, 143, 180, 123, 58, 31, 28, 127, 176, 182, 62, 129, 83, 30, 161, 132, 155, 157 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.08", "10 0.66", "12 -0.14", "15 0.08", "16 0.2", "17 0.18", "2 -0.65", "3 -0.57", "34 0.15", "35 0.5", "4 -0.57", "5 0.06", "7 0.18" } }, { 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 { 7, 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 13 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 10 anion", "5 1 4 12 15 16 rings", "6 5 6 7 8 9 11 hydrophobe" } } }, count { heavy-atom 17, 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 } } }