PC-Compounds ::= { { id { id cid 45128242 }, 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, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 19, 20, 20, 20, 21, 21, 22, 22 }, aid2 { 12, 17, 9, 13, 18, 20, 18, 19, 23, 40, 23, 17, 19, 34, 10, 14, 15, 11, 24, 25, 12, 16, 13, 26, 27, 28, 29, 30, 31, 32, 33, 17, 18, 21, 35, 36, 37, 22, 38, 23, 39 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 21, ltop 19, lbottom 38, right 22, rtop 23, rbottom 39, parity same, type planar } }, 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 { { 1417, 10, -4 }, { -36936, 10, -4 }, { -17766, 10, -4 }, { -496, 10, -4 }, { 29026, 10, -4 }, { 63008, 10, -4 }, { 4047, 10, -3 }, { 16809, 10, -4 }, { -42526, 10, -4 }, { -32892, 10, -4 }, { -18769, 10, -4 }, { -15143, 10, -4 }, { -24589, 10, -4 }, { -55632, 10, -4 }, { -45819, 10, -4 }, { -7618, 10, -4 }, { 4002, 10, -4 }, { -8013, 10, -4 }, { 28439, 10, -4 }, { -19155, 10, -4 }, { 40595, 10, -4 }, { 511, 10, -2 }, { 50489, 10, -4 }, { -36037, 10, -4 }, { -33306, 10, -4 }, { -26639, 10, -4 }, { -20586, 10, -4 }, { -62579, 10, -4 }, { -60557, 10, -4 }, { -53829, 10, -4 }, { -51899, 10, -4 }, { -36824, 10, -4 }, { -51307, 10, -4 }, { 18, 10, -1 }, { -2727, 10, -3 }, { -21703, 10, -4 }, { -9914, 10, -4 }, { 40453, 10, -4 }, { 60116, 10, -4 }, { 63157, 10, -4 } }, y { { 16277, 10, -4 }, { 20913, 10, -4 }, { -26912, 10, -4 }, { -29582, 10, -4 }, { 15184, 10, -4 }, { 9674, 10, -4 }, { 8714, 10, -4 }, { -4848, 10, -4 }, { 8923, 10, -4 }, { -3006, 10, -4 }, { 887, 10, -4 }, { 14163, 10, -4 }, { 25586, 10, -4 }, { 6329, 10, -4 }, { 10924, 10, -4 }, { -7735, 10, -4 }, { -665, 10, -4 }, { -22142, 10, -4 }, { 2945, 10, -4 }, { -4112, 10, -3 }, { -5444, 10, -4 }, { -4317, 10, -4 }, { 5251, 10, -4 }, { -11553, 10, -4 }, { -6042, 10, -4 }, { 30319, 10, -4 }, { 33218, 10, -4 }, { 14714, 10, -4 }, { -2817, 10, -4 }, { 544, 10, -3 }, { 19929, 10, -4 }, { 12236, 10, -4 }, { 235, 10, -3 }, { -14955, 10, -4 }, { -43228, 10, -4 }, { -45395, 10, -4 }, { -45523, 10, -4 }, { -12571, 10, -4 }, { -1013, 10, -3 }, { 16094, 10, -4 } }, z { { 3562, 10, -4 }, { -6791, 10, -4 }, { -694, 10, -3 }, { 8043, 10, -4 }, { 8834, 10, -4 }, { -11171, 10, -4 }, { -14572, 10, -4 }, { 636, 10, -3 }, { -986, 10, -4 }, { -3293, 10, -4 }, { -388, 10, -4 }, { 334, 10, -4 }, { -1073, 10, -4 }, { -8543, 10, -4 }, { 13894, 10, -4 }, { 1681, 10, -4 }, { 3945, 10, -4 }, { 1465, 10, -4 }, { 8634, 10, -4 }, { -8014, 10, -4 }, { 10895, 10, -4 }, { 2674, 10, -4 }, { -8548, 10, -4 }, { 2803, 10, -4 }, { -13838, 10, -4 }, { 8584, 10, -4 }, { -7822, 10, -4 }, { -7278, 10, -4 }, { -5081, 10, -4 }, { -19319, 10, -4 }, { 15324, 10, -4 }, { 19992, 10, -4 }, { 17938, 10, -4 }, { 6509, 10, -4 }, { -15028, 10, -4 }, { 1727, 10, -4 }, { -11871, 10, -4 }, { 19054, 10, -4 }, { 4198, 10, -4 }, { -18588, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B09A3200000002" }, { 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 { 711417, 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 { 50871, 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 { "10411042 1 17834110127867358371", "12236239 1 17821446850717778104", "12390115 104 18129670673384754521", "12596602 18 16732988621525117456", "12616971 3 17458335365233713450", "12788726 201 18116427244543185138", "13140716 1 18338237184692078009", "13583140 156 16877657946671516313", "13911987 19 18336256869561070333", "14251757 5 18340492265348989638", "14790565 3 18339928099799141065", "15042514 8 18338232782182138539", "15099037 51 18341610408344507120", "15131766 46 16009889392871330662", "15183329 4 18338522946114611262", "15575132 122 17968094175207148869", "18186145 218 18059848454730506449", "19319366 153 17967527961458072482", "19427546 20 18191028009233978318", "19591789 44 18340197501838657667", "200 152 12607402183000764344", "20871999 31 18337953514665455238", "21033648 29 18269817775182328569", "21478907 32 18052247694600123991", "21524375 3 18262232214333389003", "22620623 9 18058727047480969414", "22849339 104 18269850842346225278", "23366157 5 17683805406564939755", "23402539 116 18271231768609730965", "23559900 14 18201715210959225976", "25147074 1 18041825290889118666", "3004659 81 18336264527972879914", "3009799 131 9367064407576732505", "3729539 64 17983314629082478766", "3759504 43 17967534583828228507", "44062 13 18272653480595648670", "474 4 16950573207456539300", "474229 33 18409164386086833355", "5486654 2 18412823573742904709", "59755656 215 18059852853451906503", "59755656 520 18130799931902664347", "81228 2 17975394026314138107", "9709674 26 18057312001864641312" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43698, 10, -2 }, { 1161, 10, -2 }, { 318, 10, -2 }, { 11, 10, -1 }, { 1045, 10, -2 }, { 393, 10, -2 }, { 1, 10, -2 }, { -525, 10, -2 }, { 26, 10, -1 }, { -296, 10, -2 }, { 51, 10, -2 }, { 5, 10, -1 }, { -1, 10, -1 }, { -85, 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 { 911886, 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 { 2493, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 22, 16, 32, 14, 48, 61, 35, 63, 23, 9, 37, 52, 30, 49, 36, 28, 3, 59, 20, 42, 6, 57, 43, 10, 19, 4, 18, 41, 46, 38, 33, 15, 58, 64, 8, 55, 31, 56, 5, 29, 51, 34, 21, 24, 17, 26, 40, 39, 11, 1, 12, 53, 47, 54, 7, 60, 45, 13, 50, 62, 44, 25, 27 } } } } }, 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 { "25", "1 -0.08", "10 0.18", "11 -0.18", "12 -0.14", "13 0.46", "16 -0.09", "17 0.1", "18 0.81", "19 0.62", "2 -0.56", "20 0.28", "21 -0.14", "22 -0.14", "23 0.71", "3 -0.43", "34 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.5", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.49", "9 0.28" } }, { 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 { 68, 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 { "10", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 6 7 23 anion", "3 9 14 15 hydrophobe", "5 1 11 12 16 17 rings", "6 2 9 10 11 12 13 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }