PC-Compounds ::= { { id { id cid 60271066 }, 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 }, element { s, f, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 10, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26 }, aid2 { 14, 23, 20, 24, 11, 15, 8, 11, 29, 9, 15, 30, 9, 12, 13, 11, 14, 27, 28, 17, 31, 18, 32, 19, 16, 20, 21, 18, 33, 34, 22, 35, 25, 24, 36, 23, 37, 38, 26, 26, 39, 40 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 24383, 10, -4 }, { -1038, 10, -3 }, { -63652, 10, -4 }, { 40553, 10, -4 }, { -29567, 10, -4 }, { 17674, 10, -4 }, { -9695, 10, -4 }, { 13013, 10, -4 }, { -385, 10, -4 }, { 3144, 10, -3 }, { 30721, 10, -4 }, { 21999, 10, -4 }, { -4797, 10, -4 }, { 35064, 10, -4 }, { -2332, 10, -3 }, { -303, 10, -2 }, { 17587, 10, -4 }, { 4189, 10, -4 }, { 4632, 10, -3 }, { -23437, 10, -4 }, { -43886, 10, -4 }, { 46173, 10, -4 }, { 34812, 10, -4 }, { -50607, 10, -4 }, { -30159, 10, -4 }, { -43744, 10, -4 }, { 22028, 10, -4 }, { 39128, 10, -4 }, { 10835, 10, -4 }, { -5975, 10, -4 }, { 32509, 10, -4 }, { -14972, 10, -4 }, { 24572, 10, -4 }, { 765, 10, -4 }, { 54313, 10, -4 }, { -49406, 10, -4 }, { 54004, 10, -4 }, { 32136, 10, -4 }, { -2481, 10, -3 }, { -4898, 10, -3 } }, y { { -32625, 10, -4 }, { -13749, 10, -4 }, { -13561, 10, -4 }, { 11549, 10, -4 }, { 20756, 10, -4 }, { 7632, 10, -4 }, { 11112, 10, -4 }, { 19946, 10, -4 }, { 21729, 10, -4 }, { -10296, 10, -4 }, { 4211, 10, -4 }, { 30544, 10, -4 }, { 34112, 10, -4 }, { -19832, 10, -4 }, { 11067, 10, -4 }, { -153, 10, -3 }, { 42927, 10, -4 }, { 44711, 10, -4 }, { -19868, 10, -4 }, { -13613, 10, -4 }, { -1513, 10, -4 }, { -30539, 10, -4 }, { -38252, 10, -4 }, { -13578, 10, -4 }, { -25679, 10, -4 }, { -25661, 10, -4 }, { -1313, 10, -3 }, { -10907, 10, -4 }, { 176, 10, -4 }, { 2484, 10, -4 }, { 3004, 10, -3 }, { 36373, 10, -4 }, { 51191, 10, -4 }, { 54363, 10, -4 }, { -12621, 10, -4 }, { 7792, 10, -4 }, { -32462, 10, -4 }, { -46921, 10, -4 }, { -35084, 10, -4 }, { -35052, 10, -4 } }, z { { 37, 10, -3 }, { -5537, 10, -4 }, { 6858, 10, -4 }, { 10821, 10, -4 }, { -7929, 10, -4 }, { 7019, 10, -4 }, { -7, 10, -4 }, { 2318, 10, -4 }, { -1126, 10, -4 }, { 15388, 10, -4 }, { 10889, 10, -4 }, { 1095, 10, -4 }, { -5794, 10, -4 }, { 4304, 10, -4 }, { -3314, 10, -4 }, { -1296, 10, -4 }, { -3571, 10, -4 }, { -7014, 10, -4 }, { -3636, 10, -4 }, { -2505, 10, -4 }, { 1864, 10, -4 }, { -13077, 10, -4 }, { -11991, 10, -4 }, { 3818, 10, -4 }, { -553, 10, -4 }, { 2608, 10, -4 }, { 20257, 10, -4 }, { 23201, 10, -4 }, { 7642, 10, -4 }, { 378, 10, -3 }, { 3528, 10, -4 }, { -8614, 10, -4 }, { -4525, 10, -4 }, { -10633, 10, -4 }, { -2749, 10, -4 }, { 2903, 10, -4 }, { -20295, 10, -4 }, { -17866, 10, -4 }, { -1493, 10, -4 }, { 413, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0397A9DA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 721649, 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 { 35525, 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 { "10483366 6 18194138506797666236", "107951 10 17117192894154591660", "12107183 9 18340781343109236161", "12403259 327 16199860773549838234", "12553582 1 18337376223684181824", "12623949 98 18044383948920311611", "12788726 201 17972323914987649122", "13402501 40 17984700022149181598", "13533116 47 18271525420520261475", "13785724 45 18340499876284356127", "138480 1 18410293635619689438", "13989917 61 18194404622529195083", "14251757 5 17906458723329429822", "14363568 33 18341058505437205208", "14790565 3 17325492597630851637", "14863182 85 18264768930094462012", "14866123 147 17909270174572527529", "15081414 286 18410854395224192426", "15250474 111 17909822473165557063", "15420108 30 17547272863386915096", "15664445 248 18339093699802479252", "16719943 64 16608845740372728546", "17909252 39 18342464699611194002", "18681886 176 17396975133722788624", "1979834 28 18270672194716726690", "20028762 73 17908983554193035804", "20775530 9 18342168917481339306", "21279426 13 18263070060286142765", "22849339 104 17619077127241663868", "23466295 7 17910120105650459946", "23559900 14 18410569604743881547", "3117164 225 18339655460302894545", "314173 41 18407757049378145826", "3421961 26 18411701019003682000", "38695281 34 17761493990685956440", "5309563 4 18411136900782642135", "56633871 153 18342179986123978347", "613672 6 18266155293222179567", "6287921 2 18197209463204505850", "6823239 73 18340764845707322122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50267, 10, -2 }, { 1062, 10, -2 }, { 631, 10, -2 }, { 103, 10, -2 }, { 7, 10, 0 }, { 457, 10, -2 }, { -7, 10, -2 }, { -124, 10, -1 }, { -78, 10, -2 }, { -4, 10, 0 }, { 192, 10, -2 }, { -101, 10, -2 }, { -28, 10, -2 }, { 194, 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 { 1079632, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2784, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 107, 65, 98, 103, 10, 89, 110, 115, 2, 57, 108, 111, 18, 99, 31, 91, 77, 138, 35, 126, 6, 129, 119, 3, 104, 130, 67, 21, 127, 87, 22, 53, 60, 109, 80, 117, 52, 12, 95, 56, 113, 5, 134, 14, 75, 25, 101, 133, 70, 112, 61, 54, 74, 105, 132, 135, 47, 38, 59, 86, 92, 137, 84, 120, 100, 131, 97, 128, 44, 7, 23, 48, 116, 40, 55, 51, 123, 93, 96, 63, 20, 42, 114, 90, 50, 122, 79, 46, 15, 26, 27, 140, 124, 30, 121, 139, 68, 41, 13, 118, 43, 85, 102, 73, 83, 19, 66, 39, 106, 81, 36, 11, 58, 125, 24, 76, 88, 136, 49, 33, 32, 72, 29, 28, 17, 71, 62, 9, 69, 94, 8, 78, 64, 16, 37, 34, 82, 45, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 0.24", "11 0.57", "12 -0.15", "13 -0.15", "14 -0.14", "15 0.54", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.19", "21 -0.15", "22 -0.15", "23 -0.11", "24 0.19", "25 -0.15", "26 -0.15", "29 0.37", "3 -0.19", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.57", "6 -0.55", "7 -0.55", "8 0.12", "9 0.12" } }, { 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 { 7, 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 14 19 22 23 rings", "6 16 20 21 24 25 26 rings", "6 8 9 12 13 17 18 rings" } } }, count { heavy-atom 26, 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 6 } } }