PC-Compounds ::= { { id { id cid 66842822 }, 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 }, element { o, o, n, n, n, n, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 14, 23, 14, 15, 39, 13, 16, 40, 22, 23, 49, 27, 29, 8, 9, 30, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 12, 13, 14, 15, 38, 17, 18, 19, 41, 20, 42, 21, 23, 21, 43, 44, 24, 45, 46, 25, 47, 48, 26, 27, 28, 50, 51, 29, 52, 53 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, 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 }, conformers { { x { { -3404, 10, -3 }, { 46816, 10, -4 }, { -17374, 10, -4 }, { -11569, 10, -4 }, { 32118, 10, -4 }, { 4566, 10, -4 }, { -46492, 10, -4 }, { -55969, 10, -4 }, { -35515, 10, -4 }, { -48363, 10, -4 }, { -29558, 10, -4 }, { -3544, 10, -3 }, { -17189, 10, -4 }, { -29058, 10, -4 }, { -11745, 10, -4 }, { 1905, 10, -4 }, { 11796, 10, -4 }, { 5473, 10, -4 }, { 25255, 10, -4 }, { 18932, 10, -4 }, { 28825, 10, -4 }, { 41171, 10, -4 }, { 35569, 10, -4 }, { 40349, 10, -4 }, { 26674, 10, -4 }, { 23402, 10, -4 }, { 16987, 10, -4 }, { 10724, 10, -4 }, { 1751, 10, -4 }, { -41926, 10, -4 }, { -52038, 10, -4 }, { -63844, 10, -4 }, { -60929, 10, -4 }, { -39692, 10, -4 }, { -27704, 10, -4 }, { -4611, 10, -3 }, { -54944, 10, -4 }, { -2815, 10, -4 }, { -12665, 10, -4 }, { -17974, 10, -4 }, { 8958, 10, -4 }, { -2141, 10, -4 }, { 21709, 10, -4 }, { 39254, 10, -4 }, { 51401, 10, -4 }, { 38611, 10, -4 }, { 47785, 10, -4 }, { 43064, 10, -4 }, { 2304, 10, -3 }, { 30639, 10, -4 }, { 18935, 10, -4 }, { 795, 10, -3 }, { -8271, 10, -4 } }, y { { -233, 10, -2 }, { 13117, 10, -4 }, { -7634, 10, -4 }, { 24141, 10, -4 }, { 564, 10, -4 }, { -27905, 10, -4 }, { 9127, 10, -4 }, { 1436, 10, -4 }, { 16058, 10, -4 }, { -9158, 10, -4 }, { 7518, 10, -4 }, { -4074, 10, -4 }, { 12129, 10, -4 }, { -12607, 10, -4 }, { 4255, 10, -4 }, { 27792, 10, -4 }, { 18152, 10, -4 }, { 41078, 10, -4 }, { 21797, 10, -4 }, { 44724, 10, -4 }, { 35083, 10, -4 }, { -10371, 10, -4 }, { 11744, 10, -4 }, { -21402, 10, -4 }, { -27727, 10, -4 }, { -3878, 10, -3 }, { -22714, 10, -4 }, { -44402, 10, -4 }, { -38643, 10, -4 }, { 2231, 10, -4 }, { 16585, 10, -4 }, { -3341, 10, -4 }, { 8395, 10, -4 }, { 25144, 10, -4 }, { 19218, 10, -4 }, { -17683, 10, -4 }, { -1284, 10, -3 }, { 6786, 10, -4 }, { -12999, 10, -4 }, { 31371, 10, -4 }, { 7853, 10, -4 }, { 48682, 10, -4 }, { 5507, 10, -3 }, { 38132, 10, -4 }, { -6481, 10, -4 }, { -14272, 10, -4 }, { -29148, 10, -4 }, { -17412, 10, -4 }, { 67, 10, -4 }, { -43077, 10, -4 }, { -14125, 10, -4 }, { -53014, 10, -4 }, { -42641, 10, -4 } }, z { { 15723, 10, -4 }, { 2941, 10, -4 }, { 17662, 10, -4 }, { 1064, 10, -4 }, { -9869, 10, -4 }, { 8567, 10, -4 }, { -21146, 10, -4 }, { -12079, 10, -4 }, { -13028, 10, -4 }, { -413, 10, -3 }, { -2008, 10, -4 }, { 1701, 10, -4 }, { 4498, 10, -4 }, { 12272, 10, -4 }, { 13933, 10, -4 }, { 1431, 10, -4 }, { -522, 10, -4 }, { 3742, 10, -4 }, { -161, 10, -4 }, { 41, 10, -2 }, { 215, 10, -3 }, { -12577, 10, -4 }, { -2187, 10, -4 }, { -2054, 10, -4 }, { -1215, 10, -4 }, { -8991, 10, -4 }, { 7329, 10, -4 }, { -7998, 10, -4 }, { 851, 10, -4 }, { -28361, 10, -4 }, { -26953, 10, -4 }, { -18015, 10, -4 }, { -5194, 10, -4 }, { -8498, 10, -4 }, { -20053, 10, -4 }, { -10659, 10, -4 }, { 3831, 10, -4 }, { 19523, 10, -4 }, { 2489, 10, -3 }, { -2031, 10, -4 }, { -2415, 10, -4 }, { 5282, 10, -4 }, { 589, 10, -3 }, { 2425, 10, -4 }, { -13035, 10, -4 }, { -2249, 10, -3 }, { -4312, 10, -4 }, { 7805, 10, -4 }, { -14364, 10, -4 }, { -15861, 10, -4 }, { 13678, 10, -4 }, { -13967, 10, -4 }, { 1994, 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 "03FBF0C600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 78035, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55841, 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 { "10556698 54 17321220621584672637", "10816530 90 17827621575456131277", "12100795 323 17760935434140830284", "12156800 1 16696067176121026130", "12553582 1 18194131711294168856", "12788726 201 17543347159829344931", "12838863 1 18264470824783296698", "13122387 1 18338529620087769570", "13402501 40 18261110785450525974", "1361 2 18412818097390752407", "13642711 20 18410847768090077607", "13773456 30 18123457543170562568", "13911987 19 18264784310151160748", "14659021 117 17472974004952902530", "15328829 1 17703522008789291051", "19026451 147 18192136123233251442", "19930381 70 18411139108363631475", "20764821 26 18409739451942614470", "20775438 99 17472933404305274949", "21133410 171 17179076793211738603", "21857420 4 17036925324080158181", "23559900 14 18408317813172406641", "238 59 18410575089185211458", "3298306 158 18335135448914297919", "3882209 13 17613972128876878090", "4403749 210 17047659225017327896", "463206 1 18265621987127799407", "5309563 4 18341055116338873686", "532947 4 18411134779184361705", "6004065 56 18341035398339189828", "653340 110 16758033606994933856", "6669772 16 18197489838690642205" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56514, 10, -2 }, { 937, 10, -2 }, { 637, 10, -2 }, { 136, 10, -2 }, { 691, 10, -2 }, { 7, 10, -2 }, { -7, 10, -2 }, { 128, 10, -2 }, { -38, 10, -1 }, { -662, 10, -2 }, { 26, 10, -2 }, { 136, 10, -2 }, { 43, 10, -2 }, { 164, 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 { 1225242, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3042, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 123, 105, 97, 78, 11, 151, 181, 75, 44, 141, 100, 163, 58, 135, 114, 14, 71, 121, 29, 21, 116, 56, 179, 22, 46, 19, 55, 93, 81, 158, 109, 170, 69, 26, 161, 139, 124, 66, 164, 45, 43, 118, 111, 67, 57, 155, 6, 160, 145, 60, 153, 24, 127, 142, 173, 131, 129, 130, 82, 147, 35, 32, 84, 110, 176, 31, 117, 27, 63, 89, 133, 166, 126, 180, 171, 157, 87, 52, 47, 42, 119, 146, 73, 59, 104, 122, 144, 4, 136, 9, 50, 152, 138, 113, 72, 2, 165, 18, 90, 30, 39, 154, 137, 172, 103, 101, 106, 134, 64, 28, 65, 112, 159, 143, 76, 8, 62, 48, 15, 169, 17, 115, 20, 51, 85, 98, 34, 177, 41, 33, 94, 95, 61, 140, 99, 74, 182, 102, 167, 10, 162, 68, 13, 36, 86, 5, 128, 77, 38, 168, 7, 120, 148, 37, 70, 23, 156, 88, 125, 96, 150, 12, 174, 3, 54, 80, 79, 107, 92, 83, 49, 53, 40, 16, 91, 175, 132, 149, 178, 25, 108 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 0.14", "11 -0.14", "12 -0.12", "13 0.1", "14 0.62", "15 -0.04", "16 0.1", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.3", "23 0.54", "24 0.14", "25 -0.14", "26 -0.15", "27 0.16", "28 -0.15", "29 0.16", "3 -0.54", "38 0.15", "39 0.37", "4 -0.6", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "49 0.37", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.62", "9 0.14" } }, { 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 { 78, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 16 17 18 19 20 21 rings", "6 3 11 12 13 14 15 rings", "6 6 25 26 27 28 29 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }