PC-Compounds ::= { { id { id cid 45748817 }, 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 { br, s, s, 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, 2, 2, 2, 2, 3, 3, 4, 5, 6, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 27 }, aid2 { 25, 7, 8, 9, 18, 18, 25, 26, 28, 16, 14, 15, 16, 17, 38, 12, 13, 16, 29, 14, 30, 31, 15, 32, 33, 34, 35, 36, 37, 19, 20, 39, 21, 22, 23, 40, 41, 42, 24, 43, 26, 44, 27, 45, 25, 46, 28, 28, 47 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single } }, stereo { tetrahedral { center 17, above 10, top 19, bottom 20, below 39, 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 { { 3016, 10, -4 }, { 39766, 10, -4 }, { 23424, 10, -4 }, { -35752, 10, -4 }, { -36362, 10, -4 }, { -2858, 10, -4 }, { 4299, 10, -3 }, { 50161, 10, -4 }, { 29677, 10, -4 }, { -14726, 10, -4 }, { 8837, 10, -4 }, { 2093, 10, -3 }, { 11467, 10, -4 }, { 26573, 10, -4 }, { 17508, 10, -4 }, { -3354, 10, -4 }, { -2781, 10, -3 }, { 2842, 10, -3 }, { -30104, 10, -4 }, { -38588, 10, -4 }, { 22603, 10, -4 }, { -31909, 10, -4 }, { -30411, 10, -4 }, { 13928, 10, -4 }, { 13447, 10, -4 }, { -3402, 10, -3 }, { -32524, 10, -4 }, { -34328, 10, -4 }, { 6731, 10, -4 }, { 18532, 10, -4 }, { 28786, 10, -4 }, { 18617, 10, -4 }, { 2541, 10, -4 }, { 35694, 10, -4 }, { 19457, 10, -4 }, { 10077, 10, -4 }, { 20131, 10, -4 }, { -14041, 10, -4 }, { -28183, 10, -4 }, { -48572, 10, -4 }, { -37054, 10, -4 }, { -38475, 10, -4 }, { 24538, 10, -4 }, { -31688, 10, -4 }, { -28953, 10, -4 }, { 8384, 10, -4 }, { -32745, 10, -4 } }, y { { -49159, 10, -4 }, { -22, 10, -2 }, { -25839, 10, -4 }, { -22505, 10, -4 }, { -31356, 10, -4 }, { 21731, 10, -4 }, { -5523, 10, -4 }, { -541, 10, -4 }, { 11658, 10, -4 }, { 27635, 10, -4 }, { 31891, 10, -4 }, { 31236, 10, -4 }, { 2467, 10, -3 }, { 17118, 10, -4 }, { 10766, 10, -4 }, { 26441, 10, -4 }, { 23343, 10, -4 }, { -14326, 10, -4 }, { 8673, 10, -4 }, { 3229, 10, -3 }, { -16546, 10, -4 }, { -334, 10, -4 }, { 4156, 10, -4 }, { -27848, 10, -4 }, { -33837, 10, -4 }, { -13856, 10, -4 }, { -9366, 10, -4 }, { -18372, 10, -4 }, { 42462, 10, -4 }, { 35245, 10, -4 }, { 37713, 10, -4 }, { 30726, 10, -4 }, { 23848, 10, -4 }, { 17702, 10, -4 }, { 10688, 10, -4 }, { 4132, 10, -4 }, { 6797, 10, -4 }, { 31772, 10, -4 }, { 24836, 10, -4 }, { 2925, 10, -3 }, { 42723, 10, -4 }, { 32031, 10, -4 }, { -105, 10, -2 }, { 302, 10, -3 }, { 11006, 10, -4 }, { -31346, 10, -4 }, { -1289, 10, -3 } }, z { { 241, 10, -3 }, { 3995, 10, -4 }, { 9662, 10, -4 }, { -17356, 10, -4 }, { 8507, 10, -4 }, { -17158, 10, -4 }, { 17701, 10, -4 }, { -593, 10, -3 }, { 3838, 10, -4 }, { 198, 10, -3 }, { 1026, 10, -4 }, { -832, 10, -3 }, { 14255, 10, -4 }, { -9682, 10, -4 }, { 12403, 10, -4 }, { -5825, 10, -4 }, { -2403, 10, -4 }, { -1988, 10, -4 }, { 526, 10, -4 }, { 3685, 10, -4 }, { -14275, 10, -4 }, { -9972, 10, -4 }, { 13719, 10, -4 }, { -14125, 10, -4 }, { -1728, 10, -4 }, { -7276, 10, -4 }, { 16415, 10, -4 }, { 5917, 10, -4 }, { 3148, 10, -4 }, { -18242, 10, -4 }, { -4198, 10, -4 }, { 19994, 10, -4 }, { 20535, 10, -4 }, { -15708, 10, -4 }, { -14891, 10, -4 }, { 7851, 10, -4 }, { 22264, 10, -4 }, { 11227, 10, -4 }, { -13275, 10, -4 }, { 354, 10, -4 }, { 699, 10, -4 }, { 14639, 10, -4 }, { -23036, 10, -4 }, { -20304, 10, -4 }, { 22027, 10, -4 }, { -22745, 10, -4 }, { 26684, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BA125100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 445157, 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 { 40614, 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 { "10616163 171 18410577275112516461", "12038231 1 18194120716009352047", "12156800 1 14659185356547004371", "12539773 59 17632020844480711383", "12553582 1 18265338308853938957", "12633257 1 17979349768213138067", "13122387 1 17979355257329100343", "1361 2 17617661398837208483", "14114207 22 14789345375776429251", "14251757 5 17186743614413670006", "17093844 170 18122341272980804736", "19930381 70 18264774444621649139", "20764821 26 18192986024214809714", "238 59 18265052624793623090", "3052486 1 18409174277538999558", "3298306 158 16604907294032761765", "35225 105 17258778646866325775", "4403749 210 18265870572221559944", "445580 102 18337676424544346695", "463206 1 18266462010070121304", "508706 21 18411421687321316039", "5309563 4 18193843867218789115", "6287921 2 18059310858117018719", "6433294 58 17978511927715803714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54775, 10, -2 }, { 817, 10, -2 }, { 595, 10, -2 }, { 154, 10, -2 }, { 92, 10, -2 }, { 33, 10, -1 }, { 2, 10, -2 }, { 74, 10, -2 }, { 87, 10, -2 }, { 31, 10, -2 }, { -33, 10, -2 }, { -5, 10, -2 }, { 2, 10, -1 }, { 6, 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 { 1120009, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3206, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 75, 91, 132, 185, 94, 112, 186, 79, 181, 193, 123, 92, 143, 137, 139, 42, 197, 37, 105, 113, 180, 124, 51, 125, 30, 20, 83, 198, 158, 190, 73, 151, 2, 44, 31, 148, 56, 119, 103, 154, 159, 67, 17, 11, 141, 172, 121, 170, 100, 19, 74, 122, 65, 50, 9, 114, 120, 63, 87, 78, 47, 187, 160, 134, 55, 145, 175, 60, 166, 131, 16, 133, 25, 182, 82, 43, 96, 194, 147, 76, 93, 127, 104, 149, 80, 8, 28, 142, 88, 77, 196, 102, 99, 81, 53, 152, 18, 86, 117, 178, 33, 107, 140, 111, 26, 164, 36, 22, 167, 34, 5, 38, 90, 57, 97, 192, 115, 69, 146, 14, 138, 41, 59, 6, 109, 195, 189, 126, 66, 95, 155, 3, 10, 174, 61, 157, 161, 45, 35, 176, 162, 48, 173, 21, 70, 84, 156, 110, 58, 177, 62, 191, 128, 54, 46, 184, 23, 106, 12, 52, 183, 32, 108, 89, 129, 68, 163, 150, 29, 135, 199, 27, 64, 101, 144, 49, 71, 136, 168, 188, 130, 98, 153, 179, 72, 4, 171, 165, 118, 39, 7, 15, 13, 85, 24, 116, 169 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.06", "10 -0.73", "11 0.06", "14 0.36", "15 0.36", "16 0.57", "17 0.44", "18 -0.02", "19 -0.14", "2 1.5", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.1", "26 0.19", "27 -0.15", "28 0.19", "3 -0.08", "38 0.37", "4 -0.19", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.19", "6 -0.57", "7 -0.65", "8 -0.65", "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 { 72, 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 { "8", "1 1 hydrophobe", "1 10 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 3 18 21 24 25 rings", "6 19 22 23 26 27 28 rings", "6 9 11 12 13 14 15 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 } } }