PC-Compounds ::= { { id { id cid 40490665 }, 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 }, element { o, o, o, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 23, 5, 6, 24, 7, 25, 8, 26, 27, 9, 28, 29, 10, 30, 12, 31, 11, 32, 13, 33, 34, 15, 35, 14, 36, 37, 16, 38, 39, 17, 40, 41, 18, 42, 43, 19, 44, 45, 46, 47, 20, 48, 21, 49, 50, 22, 51, 52, 23, 53, 54 }, order { single, single, single, double, single, single, single, single, single, single, single, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 7, bottom 4, below 25, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 30, right 10, rtop 11, rbottom 32, parity same, type planar }, planar { left 9, ltop 7, lbottom 31, right 12, rtop 15, rbottom 35, parity same, type planar }, planar { left 17, ltop 15, lbottom 44, right 19, rtop 20, rbottom 48, 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 }, conformers { { x { { -12589, 10, -4 }, { 25794, 10, -4 }, { 9972, 10, -4 }, { -16628, 10, -4 }, { -10733, 10, -4 }, { -31242, 10, -4 }, { 3596, 10, -4 }, { -3609, 10, -3 }, { 5716, 10, -4 }, { -37754, 10, -4 }, { -34996, 10, -4 }, { 7341, 10, -4 }, { -29744, 10, -4 }, { -16505, 10, -4 }, { 724, 10, -3 }, { -11789, 10, -4 }, { 15908, 10, -4 }, { 1134, 10, -4 }, { 28934, 10, -4 }, { 36437, 10, -4 }, { 42462, 10, -4 }, { 32029, 10, -4 }, { 21509, 10, -4 }, { -1078, 10, -3 }, { -17106, 10, -4 }, { -3433, 10, -3 }, { -36657, 10, -4 }, { 7281, 10, -4 }, { 9902, 10, -4 }, { -38404, 10, -4 }, { 5667, 10, -4 }, { -4163, 10, -3 }, { -44364, 10, -4 }, { -27759, 10, -4 }, { 8331, 10, -4 }, { -37283, 10, -4 }, { -28407, 10, -4 }, { -8871, 10, -4 }, { -17651, 10, -4 }, { -3008, 10, -4 }, { 9777, 10, -4 }, { -10225, 10, -4 }, { -19499, 10, -4 }, { 11363, 10, -4 }, { -244, 10, -4 }, { 9135, 10, -4 }, { 437, 10, -3 }, { 34501, 10, -4 }, { 44768, 10, -4 }, { 30686, 10, -4 }, { 49119, 10, -4 }, { 4875, 10, -3 }, { 37195, 10, -4 }, { 2686, 10, -3 } }, y { { 31541, 10, -4 }, { 10971, 10, -4 }, { -5481, 10, -4 }, { 19778, 10, -4 }, { 31623, 10, -4 }, { 17357, 10, -4 }, { 31624, 10, -4 }, { 8153, 10, -4 }, { 27067, 10, -4 }, { -5071, 10, -4 }, { -12442, 10, -4 }, { 14233, 10, -4 }, { -26646, 10, -4 }, { -26957, 10, -4 }, { 2818, 10, -4 }, { -41315, 10, -4 }, { -8469, 10, -4 }, { -41704, 10, -4 }, { -9599, 10, -4 }, { 263, 10, -4 }, { -5914, 10, -4 }, { -10974, 10, -4 }, { -857, 10, -4 }, { 10857, 10, -4 }, { 38103, 10, -4 }, { 13694, 10, -4 }, { 26843, 10, -4 }, { 41945, 10, -4 }, { 26054, 10, -4 }, { 12674, 10, -4 }, { 34677, 10, -4 }, { -10762, 10, -4 }, { -13142, 10, -4 }, { -7187, 10, -4 }, { 11955, 10, -4 }, { -32481, 10, -4 }, { -31528, 10, -4 }, { -21409, 10, -4 }, { -22014, 10, -4 }, { -1066, 10, -4 }, { 5683, 10, -4 }, { -46317, 10, -4 }, { -46955, 10, -4 }, { -15926, 10, -4 }, { -37203, 10, -4 }, { -36362, 10, -4 }, { -52061, 10, -4 }, { -18031, 10, -4 }, { 396, 10, -3 }, { 9201, 10, -4 }, { -14207, 10, -4 }, { 1641, 10, -4 }, { -14579, 10, -4 }, { -19661, 10, -4 } }, z { { 13052, 10, -4 }, { 21732, 10, -4 }, { 22676, 10, -4 }, { 5928, 10, -4 }, { -1161, 10, -4 }, { 5841, 10, -4 }, { -5568, 10, -4 }, { -5093, 10, -4 }, { -19719, 10, -4 }, { -3603, 10, -4 }, { 9181, 10, -4 }, { -23267, 10, -4 }, { 6871, 10, -4 }, { -832, 10, -4 }, { -13523, 10, -4 }, { -3159, 10, -4 }, { -18269, 10, -4 }, { -11161, 10, -4 }, { -15273, 10, -4 }, { -6824, 10, -4 }, { 5863, 10, -4 }, { 15828, 10, -4 }, { 20481, 10, -4 }, { 7618, 10, -4 }, { -7028, 10, -4 }, { 15701, 10, -4 }, { 4664, 10, -4 }, { -49, 10, -2 }, { 1442, 10, -4 }, { -14702, 10, -4 }, { -27477, 10, -4 }, { -12016, 10, -4 }, { 14838, 10, -4 }, { 15494, 10, -4 }, { -33858, 10, -4 }, { 1433, 10, -4 }, { 16604, 10, -4 }, { 4752, 10, -4 }, { -10545, 10, -4 }, { -1303, 10, -3 }, { -334, 10, -3 }, { 6469, 10, -4 }, { -8535, 10, -4 }, { -24729, 10, -4 }, { -21038, 10, -4 }, { -5945, 10, -4 }, { -12601, 10, -4 }, { -19277, 10, -4 }, { -12954, 10, -4 }, { -4319, 10, -4 }, { 3163, 10, -4 }, { 10736, 10, -4 }, { 2481, 10, -3 }, { 11559, 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 "0269D6A900000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 158422, 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 { 35577, 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 17988640735941301812", "13947920 75 18188227411621411086", "14081887 123 18271240508857537733", "17093844 170 18193844742869845799", "19930381 70 9190851773151063894", "20600515 1 18411129251593366529", "20905425 154 17761782066921458029", "21421861 104 17829615302983722017", "35225 105 17981856723406890919", "445580 8 17824557270223111089", "57091435 65 17403737138764457995" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 654, 10, -2 }, { 508, 10, -2 }, { 225, 10, -2 }, { 14, 10, -2 }, { 206, 10, -2 }, { -31, 10, -2 }, { 186, 10, -2 }, { -176, 10, -2 }, { -319, 10, -2 }, { 121, 10, -2 }, { 204, 10, -2 }, { -42, 10, -2 }, { -37, 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 { 873779, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 277, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 42, 73, 50, 3, 54, 34, 84, 66, 7, 18, 20, 88, 14, 5, 69, 74, 56, 35, 30, 45, 4, 76, 58, 21, 51, 36, 38, 43, 78, 13, 11, 2, 82, 19, 86, 31, 80, 61, 91, 9, 39, 72, 62, 46, 89, 26, 44, 57, 59, 47, 70, 64, 41, 67, 81, 23, 22, 16, 55, 27, 12, 63, 60, 85, 83, 87, 1, 65, 17, 48, 90, 37, 25, 68, 53, 40, 29, 77, 71, 28, 49, 6, 32, 33, 15, 10, 75, 52, 24, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.3", "10 -0.29", "11 0.14", "12 -0.29", "15 0.28", "17 -0.29", "19 -0.29", "2 -0.9", "20 0.14", "22 -0.11", "23 0.91", "24 0.1", "25 0.1", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "4 -0.05", "44 0.15", "48 0.15", "5 -0.05", "6 0.23", "7 0.23", "8 -0.29", "9 -0.29" } }, { 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 { 146, 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 { "7", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 19 20 21 22 hydrophobe", "5 10 11 13 14 16 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }