PC-Compounds ::= { { id { id cid 46931028 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 2, 3, 5, 13, 12, 8, 10, 12, 16, 36, 14, 23, 9, 12, 29, 11, 30, 31, 11, 32, 33, 34, 35, 14, 15, 17, 18, 37, 20, 22, 19, 21, 19, 38, 39, 25, 26, 24, 40, 27, 41, 24, 42, 43, 28, 44, 45, 46, 47, 28, 48, 49 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 29, parity clockwise, 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, 49 }, conformers { { x { { 13183, 10, -4 }, { 272, 10, -3 }, { 19763, 10, -4 }, { -17444, 10, -4 }, { 7621, 10, -4 }, { -21576, 10, -4 }, { 9298, 10, -4 }, { -5071, 10, -4 }, { -257, 10, -3 }, { 17492, 10, -4 }, { 886, 10, -3 }, { -1535, 10, -3 }, { 25686, 10, -4 }, { 22244, 10, -4 }, { 39013, 10, -4 }, { -31785, 10, -4 }, { 32655, 10, -4 }, { 49214, 10, -4 }, { 4606, 10, -3 }, { -37091, 10, -4 }, { 29197, 10, -4 }, { -36535, 10, -4 }, { 6385, 10, -4 }, { 15865, 10, -4 }, { -47149, 10, -4 }, { -32193, 10, -4 }, { -46594, 10, -4 }, { -51901, 10, -4 }, { -7806, 10, -4 }, { -11336, 10, -4 }, { 75, 10, -3 }, { 23741, 10, -4 }, { 23815, 10, -4 }, { 513, 10, -3 }, { 14314, 10, -4 }, { -18441, 10, -4 }, { 41755, 10, -4 }, { 59586, 10, -4 }, { 54125, 10, -4 }, { 36878, 10, -4 }, { -32965, 10, -4 }, { -4197, 10, -4 }, { 13013, 10, -4 }, { -51392, 10, -4 }, { -21716, 10, -4 }, { -33266, 10, -4 }, { -379, 10, -2 }, { -50301, 10, -4 }, { -5973, 10, -3 } }, y { { 11293, 10, -4 }, { 3197, 10, -4 }, { 21665, 10, -4 }, { 16184, 10, -4 }, { 1785, 10, -3 }, { 906, 10, -3 }, { -14085, 10, -4 }, { 25638, 10, -4 }, { 37843, 10, -4 }, { 25163, 10, -4 }, { 33578, 10, -4 }, { 16479, 10, -4 }, { 301, 10, -4 }, { -11217, 10, -4 }, { 3585, 10, -4 }, { -611, 10, -4 }, { -1961, 10, -3 }, { -4725, 10, -4 }, { -16307, 10, -4 }, { -7275, 10, -4 }, { -31207, 10, -4 }, { -3449, 10, -4 }, { -25374, 10, -4 }, { -34188, 10, -4 }, { -16779, 10, -4 }, { -444, 10, -3 }, { -12953, 10, -4 }, { -19617, 10, -4 }, { 28885, 10, -4 }, { 4119, 10, -3 }, { 46226, 10, -4 }, { 18244, 10, -4 }, { 31625, 10, -4 }, { 27508, 10, -4 }, { 42087, 10, -4 }, { 1063, 10, -3 }, { 12571, 10, -4 }, { -2206, 10, -4 }, { -22743, 10, -4 }, { -37981, 10, -4 }, { 124, 10, -3 }, { -27174, 10, -4 }, { -4311, 10, -3 }, { -22071, 10, -4 }, { -7422, 10, -4 }, { 6187, 10, -4 }, { -9994, 10, -4 }, { -15176, 10, -4 }, { -27018, 10, -4 } }, z { { 13459, 10, -4 }, { 19421, 10, -4 }, { 21185, 10, -4 }, { -18861, 10, -4 }, { -1214, 10, -4 }, { 3181, 10, -4 }, { -1837, 10, -4 }, { -1025, 10, -4 }, { -9812, 10, -4 }, { -9622, 10, -4 }, { -18871, 10, -4 }, { -6778, 10, -4 }, { 7521, 10, -4 }, { 499, 10, -4 }, { 10125, 10, -4 }, { 1607, 10, -4 }, { -3991, 10, -4 }, { 5671, 10, -4 }, { -1378, 10, -4 }, { 1265, 10, -3 }, { -11059, 10, -4 }, { -11198, 10, -4 }, { -8696, 10, -4 }, { -13481, 10, -4 }, { 10892, 10, -4 }, { 26481, 10, -4 }, { -12958, 10, -4 }, { -1913, 10, -4 }, { 9071, 10, -4 }, { -15443, 10, -4 }, { -3556, 10, -4 }, { -15326, 10, -4 }, { -3442, 10, -4 }, { -27198, 10, -4 }, { -23051, 10, -4 }, { 12719, 10, -4 }, { 15566, 10, -4 }, { 7663, 10, -4 }, { -4821, 10, -4 }, { -14718, 10, -4 }, { -20251, 10, -4 }, { -10286, 10, -4 }, { -1893, 10, -3 }, { 19383, 10, -4 }, { 27521, 10, -4 }, { 28891, 10, -4 }, { 34009, 10, -4 }, { -22923, 10, -4 }, { -3285, 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 "02CC1C5400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 744279, 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 { 45725, 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 { "10064457 181 17844804991380556906", "10076449 9 18131077026804166390", "11477941 20 17539172422096532718", "11488393 25 17897180210758933472", "11828532 37 17096939177502642363", "12035758 1 17987210366715378514", "12363563 72 18114184133537126563", "12422481 6 17975105928867635592", "12553582 1 18264509354644070151", "12596602 18 16415192420847269899", "133893 2 17388006245881620741", "13402501 40 18410851057898037883", "13544653 18 18343303630407547474", "13583140 156 17060328600849805609", "14863182 85 18195805391182561776", "17138139 8 16835991133546780495", "17357779 13 18336536153734674663", "17492 54 18041858323366320420", "1813 80 18263380143438625049", "19315092 285 17273680130990386375", "20600515 1 17458637695896399831", "20645477 70 17898283051439784845", "20739085 24 18339642359908764636", "20775530 9 18197506120801274671", "21315764 371 17556857254595198123", "221490 88 17983577404014097406", "23557571 272 18116430345456220660", "23559900 14 17458899470264513469", "3737641 26 17988089868126808894", "4280585 95 18040987428230898296", "437795 70 18191563300083505805", "44802255 64 15220382994109803508", "46194498 28 18042680775312136175", "463206 1 18056752346626162623", "469060 322 18337682914413991246", "5309563 4 18410289224867839095", "6287921 2 18271813470522501727", "6669772 16 17757289436947296876" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 928, 10, -2 }, { 427, 10, -2 }, { 193, 10, -2 }, { 566, 10, -2 }, { 162, 10, -2 }, { -66, 10, -2 }, { -754, 10, -2 }, { -139, 10, -2 }, { -203, 10, -2 }, { 261, 10, -2 }, { 84, 10, -2 }, { 49, 10, -2 }, { 115, 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 { 1185865, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3, 10, 2 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 88, 96, 130, 40, 120, 102, 13, 135, 141, 60, 37, 21, 93, 144, 14, 32, 15, 116, 56, 33, 139, 26, 41, 106, 67, 75, 89, 59, 18, 101, 78, 48, 134, 125, 131, 77, 62, 109, 97, 121, 133, 111, 82, 23, 5, 83, 65, 124, 8, 31, 104, 128, 95, 85, 44, 61, 76, 72, 137, 142, 91, 115, 108, 79, 123, 16, 24, 99, 140, 11, 87, 45, 25, 39, 98, 55, 43, 129, 80, 107, 103, 114, 132, 38, 66, 119, 53, 6, 147, 86, 100, 68, 148, 51, 17, 52, 126, 22, 127, 143, 35, 58, 84, 63, 34, 10, 30, 105, 27, 57, 118, 145, 73, 19, 28, 54, 2, 117, 47, 49, 36, 70, 46, 122, 69, 64, 7, 138, 4, 9, 92, 90, 29, 94, 112, 113, 136, 71, 110, 50, 81, 42, 74, 146, 12, 3, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.45", "10 0.36", "12 0.57", "13 -0.01", "14 0.31", "15 -0.15", "16 0.12", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.16", "24 -0.15", "25 -0.15", "26 0.14", "27 -0.15", "28 -0.15", "3 -0.65", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.85", "6 -0.55", "7 -0.62", "8 0.42" } }, { 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 { 6, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "5 5 8 9 10 11 rings", "6 13 14 15 17 18 19 rings", "6 16 20 22 25 27 28 rings", "6 7 14 17 21 23 24 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }