PC-Compounds ::= { { id { id cid 68855333 }, 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 { cl, s, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 27, 28, 29, 29, 30, 30, 30, 31, 31 }, aid2 { 32, 28, 32, 15, 18, 9, 27, 18, 26, 30, 26, 10, 11, 13, 19, 12, 17, 14, 18, 14, 16, 19, 33, 34, 35, 20, 21, 22, 23, 26, 24, 36, 25, 37, 38, 39, 40, 41, 42, 43, 44, 45, 24, 46, 47, 27, 48, 28, 29, 31, 49, 51, 52, 53, 32, 50 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, 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 { { -81416, 10, -4 }, { -53008, 10, -4 }, { 4463, 10, -4 }, { -24302, 10, -4 }, { -3446, 10, -4 }, { 65276, 10, -4 }, { 49477, 10, -4 }, { 11536, 10, -4 }, { -11572, 10, -4 }, { 22182, 10, -4 }, { 13357, 10, -4 }, { 31045, 10, -4 }, { 67, 10, -4 }, { 25347, 10, -4 }, { -4315, 10, -4 }, { 4293, 10, -3 }, { 24617, 10, -4 }, { 416, 10, -3 }, { -12158, 10, -4 }, { -913, 10, -4 }, { -202, 10, -3 }, { -18722, 10, -4 }, { 45501, 10, -4 }, { 36471, 10, -4 }, { -24878, 10, -4 }, { 5248, 10, -3 }, { -32134, 10, -4 }, { -45722, 10, -4 }, { -54524, 10, -4 }, { 75626, 10, -4 }, { -67421, 10, -4 }, { -67985, 10, -4 }, { -1937, 10, -4 }, { 2667, 10, -4 }, { 2958, 10, -3 }, { 17673, 10, -4 }, { -5468, 10, -4 }, { 9925, 10, -4 }, { -4486, 10, -4 }, { -8425, 10, -4 }, { 8429, 10, -4 }, { -3985, 10, -4 }, { -25743, 10, -4 }, { -21702, 10, -4 }, { -20395, 10, -4 }, { 54504, 10, -4 }, { 38644, 10, -4 }, { -28139, 10, -4 }, { -5203, 10, -3 }, { -75823, 10, -4 }, { 8517, 10, -3 }, { 75985, 10, -4 }, { 73968, 10, -4 } }, y { { -1375, 10, -3 }, { -18017, 10, -4 }, { 27733, 10, -4 }, { -20518, 10, -4 }, { 20463, 10, -4 }, { -7459, 10, -4 }, { 6494, 10, -4 }, { -455, 10, -3 }, { -20481, 10, -4 }, { -12597, 10, -4 }, { 8052, 10, -4 }, { -478, 10, -3 }, { -8802, 10, -4 }, { 8224, 10, -4 }, { 39031, 10, -4 }, { -10666, 10, -4 }, { -26064, 10, -4 }, { 18887, 10, -4 }, { -1153, 10, -3 }, { 47264, 10, -4 }, { 47228, 10, -4 }, { 33974, 10, -4 }, { -24125, 10, -4 }, { -31687, 10, -4 }, { -5656, 10, -4 }, { -2969, 10, -4 }, { -11651, 10, -4 }, { -9444, 10, -4 }, { -744, 10, -4 }, { -649, 10, -4 }, { -112, 10, -3 }, { -10093, 10, -4 }, { -1296, 10, -4 }, { -17897, 10, -4 }, { 16814, 10, -4 }, { -32108, 10, -4 }, { 57218, 10, -4 }, { 48583, 10, -4 }, { 42971, 10, -4 }, { 561, 10, -2 }, { 50465, 10, -4 }, { 4119, 10, -3 }, { 42119, 10, -4 }, { 29949, 10, -4 }, { 26053, 10, -4 }, { -29036, 10, -4 }, { -42137, 10, -4 }, { 1834, 10, -4 }, { 5671, 10, -4 }, { 4916, 10, -4 }, { -5353, 10, -4 }, { 987, 10, -3 }, { -1558, 10, -4 } }, z { { -21515, 10, -4 }, { -13995, 10, -4 }, { -2123, 10, -4 }, { -4346, 10, -4 }, { 18237, 10, -4 }, { -9752, 10, -4 }, { -19005, 10, -4 }, { 11775, 10, -4 }, { 1226, 10, -4 }, { 8394, 10, -4 }, { 6742, 10, -4 }, { 957, 10, -4 }, { 19535, 10, -4 }, { -5, 10, -4 }, { -1603, 10, -4 }, { -3801, 10, -4 }, { 11321, 10, -4 }, { 8425, 10, -4 }, { 11128, 10, -4 }, { 10811, 10, -4 }, { -14283, 10, -4 }, { -1009, 10, -4 }, { -948, 10, -4 }, { 6499, 10, -4 }, { 12266, 10, -4 }, { -11595, 10, -4 }, { 2314, 10, -4 }, { -1087, 10, -4 }, { 496, 10, -3 }, { -16925, 10, -4 }, { -1082, 10, -4 }, { -11519, 10, -4 }, { 27237, 10, -4 }, { 25053, 10, -4 }, { -5036, 10, -4 }, { 1705, 10, -3 }, { 10174, 10, -4 }, { 11787, 10, -4 }, { 20204, 10, -4 }, { -1462, 10, -3 }, { -14974, 10, -4 }, { -23217, 10, -4 }, { -3151, 10, -4 }, { 8704, 10, -4 }, { -8401, 10, -4 }, { -4568, 10, -4 }, { 8562, 10, -4 }, { 19338, 10, -4 }, { 13322, 10, -4 }, { 2114, 10, -4 }, { -14417, 10, -4 }, { -13942, 10, -4 }, { -277, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041AA62500000001" }, { 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 { 674058, 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 { 45764, 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 { "10622 236 17827907434639961803", "10675989 125 18261117430493329540", "10763959 59 18261096492928363677", "11115154 58 18342177761357169633", "11386260 185 18266439071435842613", "11578080 2 17987783121815405760", "11607047 74 16985163967910030153", "12166972 35 18201714090257130643", "12293681 160 18040722484783549746", "12788726 201 18262237720739925682", "13540713 5 17972603182904869274", "13631057 29 18340772546778712964", "13911987 19 18187096078402090794", "14068700 675 17846780711155495385", "14289585 56 18269534106162281255", "14400156 260 18116143377791800193", "14681490 219 18335699425354288557", "14931854 50 18187083927453898295", "15183329 4 18343019987032015087", "15198563 99 18336272232226922612", "15210252 30 17968097581163628412", "15276724 80 18337959986912170988", "15439362 3 17978231887026723884", "16087824 20 18265620892909028753", "16988056 13 18263635333364021893", "16993089 31 15911949136608383148", "16994733 274 15068621621299930173", "17852330 53 8573618441609613175", "19319366 153 18040710359939067978", "20775438 99 17764841965344244775", "21285901 2 18058456417164676151", "21641784 216 18189069624321729852", "21792961 116 17967824846556154722", "221357 26 18334284362980506919", "22907989 373 18195243317571098496", "23559900 14 18268419308835848187", "23576562 1 18266173023670565687", "24771750 20 17755315795978266341", "249057 3 18343014541409226911", "25147074 1 17970071050654895402", "3004659 81 17775282781099604243", "340366 18 18129658742039231911", "4017518 198 17264972171067410120", "4066623 53 18335695057383917020", "4353968 344 18337400332280172414", "437815 12 18060422425928386725", "465052 167 13254800148473887186", "5081480 168 18340752841352714933", "54076057 255 17967805043015392125", "563151 97 18041859303157024382", "57527452 28 16630532846746781031", "6058803 2 17829895330888724674", "6371009 1 18188224182370753860", "7164475 11 18264489473520213722" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62496, 10, -2 }, { 1673, 10, -2 }, { 485, 10, -2 }, { 171, 10, -2 }, { 1219, 10, -2 }, { 824, 10, -2 }, { 3, 10, -1 }, { -1293, 10, -2 }, { 1333, 10, -2 }, { -62, 10, -2 }, { -11, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -169, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1345184, 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 { 3509, 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, 99, 80, 45, 79, 104, 76, 96, 50, 5, 83, 81, 101, 29, 24, 100, 72, 37, 3, 106, 58, 60, 71, 59, 77, 68, 28, 67, 21, 31, 33, 15, 107, 75, 30, 105, 36, 32, 11, 53, 95, 63, 57, 16, 46, 52, 90, 27, 22, 103, 10, 97, 64, 102, 13, 55, 65, 43, 91, 84, 73, 19, 61, 12, 4, 54, 74, 47, 34, 87, 42, 48, 89, 26, 18, 38, 14, 93, 98, 40, 86, 44, 69, 92, 78, 17, 82, 94, 20, 49, 25, 9, 8, 85, 70, 6, 35, 41, 23, 62, 88, 7, 51, 56, 2, 39, 66 } } } } }, 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 -0.12", "10 -0.15", "11 -0.24", "13 0.44", "14 -0.15", "15 0.28", "16 0.09", "17 -0.15", "18 0.81", "19 0.11", "2 -0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.63", "27 0.14", "28 0.04", "29 -0.15", "3 -0.43", "30 0.28", "31 -0.15", "32 0.16", "35 0.15", "36 0.15", "4 -0.02", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.43", "7 -0.57", "8 0.05", "9 -0.41" } }, { 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 { 8, 10, 0 } }, { 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 { "9", "1 5 acceptor", "1 7 acceptor", "1 8 cation", "1 9 acceptor", "4 15 20 21 22 hydrophobe", "5 2 28 29 31 32 rings", "5 4 9 19 25 27 rings", "5 8 10 11 12 14 rings", "6 10 12 16 17 23 24 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 1 } } }