PC-Compounds ::= { { id { id cid 49787748 }, 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, 55, 56, 57, 58, 59, 60, 61, 62 }, element { s, s, f, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 20, 21, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 19, 22, 22, 23, 9, 12, 13, 14, 17, 18, 18, 20, 46, 21, 27, 22, 25, 10, 11, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 15, 16, 17, 42, 18, 43, 19, 44, 45, 21, 47, 48, 24, 25, 26, 28, 49, 29, 31, 50, 51, 30, 32, 30, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -4711, 10, -4 }, { 218, 10, -2 }, { -76352, 10, -4 }, { -43154, 10, -4 }, { -3835, 10, -4 }, { 4073, 10, -4 }, { 31519, 10, -4 }, { 18428, 10, -4 }, { -70355, 10, -4 }, { -64437, 10, -4 }, { -5952, 10, -3 }, { -53109, 10, -4 }, { -48265, 10, -4 }, { -30033, 10, -4 }, { -27556, 10, -4 }, { -19426, 10, -4 }, { -14398, 10, -4 }, { -6632, 10, -4 }, { -11367, 10, -4 }, { 17691, 10, -4 }, { 26708, 10, -4 }, { 12398, 10, -4 }, { 35121, 10, -4 }, { 29609, 10, -4 }, { 31455, 10, -4 }, { 48031, 10, -4 }, { 39625, 10, -4 }, { 37984, 10, -4 }, { 40129, 10, -4 }, { 4313, 10, -3 }, { 50487, 10, -4 }, { 44961, 10, -4 }, { -78072, 10, -4 }, { -72239, 10, -4 }, { -60622, 10, -4 }, { -55401, 10, -4 }, { -6385, 10, -3 }, { -48591, 10, -4 }, { -57194, 10, -4 }, { -51929, 10, -4 }, { -40447, 10, -4 }, { -3556, 10, -3 }, { -21086, 10, -4 }, { -20457, 10, -4 }, { -4495, 10, -4 }, { 1546, 10, -4 }, { 19019, 10, -4 }, { 20752, 10, -4 }, { 25552, 10, -4 }, { 56206, 10, -4 }, { 48711, 10, -4 }, { 40498, 10, -4 }, { 35541, 10, -4 }, { 41796, 10, -4 }, { 49835, 10, -4 }, { 49674, 10, -4 }, { 42653, 10, -4 }, { 60117, 10, -4 }, { 5064, 10, -3 }, { 41736, 10, -4 }, { 41346, 10, -4 }, { 559, 10, -2 } }, y { { 40942, 10, -4 }, { 36475, 10, -4 }, { -7938, 10, -4 }, { -4194, 10, -4 }, { 8135, 10, -4 }, { -1331, 10, -3 }, { -28205, 10, -4 }, { 31121, 10, -4 }, { -12736, 10, -4 }, { -1052, 10, -4 }, { -22611, 10, -4 }, { 5707, 10, -4 }, { -1573, 10, -3 }, { -8, 10, -3 }, { 12775, 10, -4 }, { -8832, 10, -4 }, { 16361, 10, -4 }, { -4279, 10, -4 }, { 30078, 10, -4 }, { -9835, 10, -4 }, { -21526, 10, -4 }, { 35745, 10, -4 }, { 30075, 10, -4 }, { -24836, 10, -4 }, { 2788, 10, -3 }, { 27767, 10, -4 }, { -38706, 10, -4 }, { -357, 10, -2 }, { 2245, 10, -3 }, { -42821, 10, -4 }, { 12999, 10, -4 }, { -46118, 10, -4 }, { -17744, 10, -4 }, { 6355, 10, -4 }, { -465, 10, -3 }, { -27402, 10, -4 }, { -30472, 10, -4 }, { 1323, 10, -3 }, { 10895, 10, -4 }, { -12312, 10, -4 }, { -23161, 10, -4 }, { 19858, 10, -4 }, { -18872, 10, -4 }, { 34834, 10, -4 }, { 29527, 10, -4 }, { -23135, 10, -4 }, { -6758, 10, -4 }, { -1354, 10, -4 }, { -19205, 10, -4 }, { 31363, 10, -4 }, { 3356, 10, -3 }, { -38608, 10, -4 }, { 23781, 10, -4 }, { 11739, 10, -4 }, { 27505, 10, -4 }, { -51313, 10, -4 }, { 9076, 10, -4 }, { 11808, 10, -4 }, { 6875, 10, -4 }, { -56574, 10, -4 }, { -41734, 10, -4 }, { -45745, 10, -4 } }, z { { -56, 10, -4 }, { 1478, 10, -3 }, { -5226, 10, -4 }, { 177, 10, -3 }, { -6112, 10, -4 }, { 604, 10, -4 }, { -9733, 10, -4 }, { -10284, 10, -4 }, { 6021, 10, -4 }, { 13759, 10, -4 }, { 1948, 10, -4 }, { 6028, 10, -4 }, { -5764, 10, -4 }, { -86, 10, -3 }, { -5545, 10, -4 }, { 1203, 10, -4 }, { -7996, 10, -4 }, { -1549, 10, -4 }, { -13031, 10, -4 }, { -1849, 10, -4 }, { 991, 10, -4 }, { 443, 10, -4 }, { 6078, 10, -4 }, { 14131, 10, -4 }, { -7035, 10, -4 }, { 12863, 10, -4 }, { -7128, 10, -4 }, { 16409, 10, -4 }, { -17689, 10, -4 }, { 5631, 10, -4 }, { 16128, 10, -4 }, { -1893, 10, -3 }, { 11951, 10, -4 }, { 15836, 10, -4 }, { 23395, 10, -4 }, { 10915, 10, -4 }, { -4336, 10, -4 }, { 12613, 10, -4 }, { -2735, 10, -4 }, { -15528, 10, -4 }, { -7713, 10, -4 }, { -7407, 10, -4 }, { 4997, 10, -4 }, { -16888, 10, -4 }, { -21545, 10, -4 }, { 1077, 10, -4 }, { -12297, 10, -4 }, { 4398, 10, -4 }, { 22468, 10, -4 }, { 6494, 10, -4 }, { 22155, 10, -4 }, { 26564, 10, -4 }, { -27541, 10, -4 }, { -16185, 10, -4 }, { -1784, 10, -3 }, { 7282, 10, -4 }, { 22702, 10, -4 }, { 21191, 10, -4 }, { 7055, 10, -4 }, { -18635, 10, -4 }, { -28291, 10, -4 }, { -19033, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7B36400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 776832, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55821, 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 { "10050765 1 18336265661665190373", "11014199 57 18122909724913802536", "11513181 2 17841684384956564228", "11534866 41 17896040026207642403", "12342043 65 17270882732855200822", "131258 43 17986404304459774406", "13140716 1 18049717718075371736", "13540713 4 18115291303424420789", "13692114 37 17834389399578288635", "13785724 45 18340495443598447317", "14028597 1 17774727553523729888", "14114211 68 18044682964306102564", "14739800 52 17703791470389599185", "15264996 154 18333736793442661642", "15324884 4 17696442141253336942", "15328829 1 17630313367673917429", "15927050 60 18194689399955513167", "1979834 28 18338512049239665144", "20028762 73 17907295807907518343", "21049683 271 18337962203874834230", "22311459 1 18264491870281153133", "23559900 14 18265603308636782415", "249999 5 18410855507399175984", "255183 451 18270125608499597470", "4144715 1 18334862706286582505", "5104073 3 18341065068854044603", "5385378 56 18340210790103585177", "59755656 215 18263926708556523213", "6700243 42 17411647717437775038", "70251023 43 18335709277962234907", "9961470 85 18124864668915027192" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63407, 10, -2 }, { 1509, 10, -2 }, { 704, 10, -2 }, { 15, 10, -1 }, { 2778, 10, -2 }, { 159, 10, -2 }, { 4, 10, -2 }, { 1085, 10, -2 }, { 321, 10, -2 }, { -1339, 10, -2 }, { -56, 10, -2 }, { -18, 10, -1 }, { 7, 10, -2 }, { 14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1315861, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3653, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 99, 85, 88, 97, 20, 37, 86, 119, 108, 73, 68, 82, 10, 50, 47, 107, 75, 95, 120, 84, 98, 11, 123, 83, 80, 122, 59, 106, 101, 16, 96, 61, 34, 102, 40, 56, 30, 93, 87, 14, 91, 31, 126, 9, 100, 5, 57, 64, 28, 94, 114, 103, 36, 18, 13, 43, 105, 115, 60, 67, 21, 66, 69, 42, 117, 116, 38, 90, 104, 111, 71, 58, 109, 17, 76, 48, 110, 77, 65, 7, 74, 6, 92, 45, 113, 89, 46, 79, 81, 62, 121, 127, 72, 33, 124, 118, 41, 112, 39, 19, 128, 63, 27, 29, 12, 32, 35, 25, 44, 49, 53, 54, 55, 23, 15, 26, 70, 51, 24, 52, 125, 78, 22, 4, 8, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "35", "1 -0.29", "12 0.37", "13 0.37", "14 0.1", "15 -0.15", "16 -0.15", "17 0.17", "18 0.41", "19 0.37", "2 -0.08", "20 0.51", "21 0.17", "22 0.43", "23 -0.14", "24 -0.15", "25 0.05", "26 0.18", "27 0.17", "28 -0.15", "29 0.18", "3 -0.34", "30 -0.15", "32 0.14", "4 -0.84", "42 0.15", "43 0.15", "46 0.4", "49 0.15", "5 -0.62", "52 0.15", "56 0.15", "6 -0.87", "7 -0.62", "8 -0.57", "9 0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 31 hydrophobe", "1 4 cation", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "5 2 8 22 23 25 rings", "6 4 9 10 11 12 13 rings", "6 5 14 15 16 17 18 rings", "6 7 21 24 27 28 30 rings" } } }, count { heavy-atom 32, 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 2 } } }