PC-Compounds ::= { { id { id cid 23850013 }, 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 }, element { s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24 }, aid2 { 11, 17, 19, 8, 13, 18, 20, 18, 15, 19, 37, 19, 21, 38, 9, 10, 14, 11, 25, 26, 16, 27, 28, 12, 13, 15, 29, 30, 31, 32, 33, 17, 34, 35, 36, 18, 22, 39, 40, 23, 41, 42, 43, 44, 45, 24, 46, 47, 48 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 10, below 14, 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, 48 }, conformers { { x { { -14625, 10, -4 }, { 22776, 10, -4 }, { -34096, 10, -4 }, { 22759, 10, -4 }, { 13705, 10, -4 }, { 9847, 10, -4 }, { 29458, 10, -4 }, { -42332, 10, -4 }, { -37851, 10, -4 }, { -42234, 10, -4 }, { -22962, 10, -4 }, { -14569, 10, -4 }, { -20065, 10, -4 }, { -56611, 10, -4 }, { -884, 10, -4 }, { -46635, 10, -4 }, { 52, 10, -3 }, { 1242, 10, -3 }, { 20359, 10, -4 }, { 35251, 10, -4 }, { 29294, 10, -4 }, { 45102, 10, -4 }, { 4095, 10, -3 }, { 50422, 10, -4 }, { -42697, 10, -4 }, { -40798, 10, -4 }, { -48822, 10, -4 }, { -32223, 10, -4 }, { -14906, 10, -4 }, { -18471, 10, -4 }, { -63915, 10, -4 }, { -57276, 10, -4 }, { -59619, 10, -4 }, { -57304, 10, -4 }, { -45056, 10, -4 }, { -40985, 10, -4 }, { 784, 10, -3 }, { 36936, 10, -4 }, { 39058, 10, -4 }, { 33744, 10, -4 }, { 1998, 10, -3 }, { 29416, 10, -4 }, { 46551, 10, -4 }, { 41306, 10, -4 }, { 5478, 10, -3 }, { 41624, 10, -4 }, { 58612, 10, -4 }, { 5019, 10, -3 } }, y { { 25617, 10, -4 }, { 2999, 10, -4 }, { -13574, 10, -4 }, { 18247, 10, -4 }, { 37381, 10, -4 }, { -4623, 10, -4 }, { -1616, 10, -3 }, { -4683, 10, -4 }, { 10042, 10, -4 }, { -8749, 10, -4 }, { 11007, 10, -4 }, { 176, 10, -4 }, { -13542, 10, -4 }, { -6361, 10, -4 }, { 4036, 10, -4 }, { -23119, 10, -4 }, { 17612, 10, -4 }, { 25391, 10, -4 }, { -5985, 10, -4 }, { 24965, 10, -4 }, { -25415, 10, -4 }, { 15337, 10, -4 }, { -34665, 10, -4 }, { -35931, 10, -4 }, { 16615, 10, -4 }, { 1347, 10, -3 }, { -2198, 10, -4 }, { -77, 10, -2 }, { -18553, 10, -4 }, { -19609, 10, -4 }, { -872, 10, -4 }, { -2631, 10, -4 }, { -16872, 10, -4 }, { -24453, 10, -4 }, { -26184, 10, -4 }, { -30063, 10, -4 }, { -13392, 10, -4 }, { -17162, 10, -4 }, { 28406, 10, -4 }, { 33584, 10, -4 }, { -31157, 10, -4 }, { -19619, 10, -4 }, { 658, 10, -3 }, { 1165, 10, -3 }, { 20155, 10, -4 }, { -40845, 10, -4 }, { -42904, 10, -4 }, { -30081, 10, -4 } }, z { { -971, 10, -4 }, { 26104, 10, -4 }, { 787, 10, -3 }, { -7262, 10, -4 }, { 1786, 10, -4 }, { 2743, 10, -4 }, { 9537, 10, -4 }, { -3, 10, -4 }, { 205, 10, -3 }, { -14831, 10, -4 }, { 1314, 10, -4 }, { 2714, 10, -4 }, { 4613, 10, -4 }, { 5379, 10, -4 }, { 1813, 10, -4 }, { -16544, 10, -4 }, { -182, 10, -4 }, { -1611, 10, -4 }, { 12116, 10, -4 }, { -9204, 10, -4 }, { -1633, 10, -4 }, { -15485, 10, -4 }, { -475, 10, -4 }, { -9837, 10, -4 }, { -5262, 10, -4 }, { 12057, 10, -4 }, { -2066, 10, -3 }, { -19155, 10, -4 }, { 12873, 10, -4 }, { -4366, 10, -4 }, { -654, 10, -4 }, { 15673, 10, -4 }, { 6002, 10, -4 }, { -14533, 10, -4 }, { -26948, 10, -4 }, { -10259, 10, -4 }, { -2003, 10, -4 }, { 16348, 10, -4 }, { 474, 10, -4 }, { -15793, 10, -4 }, { -1238, 10, -4 }, { -10925, 10, -4 }, { -9071, 10, -4 }, { -25071, 10, -4 }, { -17127, 10, -4 }, { 8446, 10, -4 }, { -8458, 10, -4 }, { -18965, 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 "016BEC1D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 679445, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 45764, 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 { "10042902 136 18131345297928264350", "10756046 5 18260830362725420492", "1100329 8 17976827488565945961", "11578080 2 16588565531849638564", "12553582 1 18337949125361853097", "13009979 54 18057614169977947384", "13533116 47 18411136970261319483", "14863182 85 18338226163753086424", "17492 89 18341045324473523311", "1813 80 18263072245549082362", "20645477 70 18186798123455900395", "20775530 9 18269266868274617122", "22393880 68 18122617516813943085", "23559900 14 18338790105105481210", "23566358 2 18187358814029995596", "4280585 95 18045214943614329138", "59682541 52 18124281005372457351", "59755656 215 18262529186037569364", "633830 44 17967524658817787515", "7364860 26 18336546109416450720", "9709674 26 18408038533266758915" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47404, 10, -2 }, { 1076, 10, -2 }, { 427, 10, -2 }, { 152, 10, -2 }, { 411, 10, -2 }, { 47, 10, -2 }, { 46, 10, -2 }, { 86, 10, -1 }, { -32, 10, -1 }, { -592, 10, -2 }, { -141, 10, -2 }, { -86, 10, -2 }, { 16, 10, -2 }, { -103, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 949844, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2821, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 44, 62, 60, 54, 27, 50, 28, 70, 81, 4, 23, 41, 35, 57, 74, 43, 87, 52, 56, 47, 3, 71, 25, 77, 42, 79, 88, 30, 12, 49, 15, 83, 65, 90, 37, 51, 85, 34, 40, 67, 39, 29, 75, 92, 78, 89, 86, 66, 68, 82, 32, 33, 20, 10, 16, 61, 91, 24, 13, 48, 22, 55, 8, 17, 21, 63, 80, 58, 38, 9, 14, 72, 26, 19, 73, 76, 93, 45, 31, 46, 59, 18, 7, 53, 36, 69, 84, 11, 6, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "11 -0.14", "12 -0.18", "13 0.46", "15 0.06", "17 -0.05", "18 0.81", "19 0.5", "2 -0.38", "20 0.28", "21 0.44", "23 -0.29", "24 -0.3", "3 -0.56", "37 0.37", "38 0.37", "4 -0.43", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.49", "7 -0.73", "8 0.28", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 98, 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 { "9", "1 16 hydrophobe", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 11 12 15 17 rings", "6 3 8 9 11 12 13 rings" } } }, count { heavy-atom 24, 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 5 } } }