PC-Compounds ::= { { id { id cid 53553319 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 14, 5, 10, 13, 6, 12, 14, 16, 24, 6, 7, 26, 8, 27, 9, 28, 29, 11, 30, 31, 10, 32, 33, 34, 35, 12, 36, 37, 38, 39, 15, 40, 41, 16, 17, 18, 19, 20, 42, 21, 43, 23, 44, 22, 45, 22, 46, 47, 25, 48, 25, 49, 50 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 26, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 5, bottom 8, below 27, parity any, type tetrahedral } }, 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 }, conformers { { x { { -20246, 10, -4 }, { 18354, 10, -4 }, { -16374, 10, -4 }, { -41213, 10, -4 }, { 3738, 10, -4 }, { -172, 10, -3 }, { -1132, 10, -4 }, { 2602, 10, -4 }, { 10304, 10, -4 }, { 21163, 10, -4 }, { -8862, 10, -4 }, { -21043, 10, -4 }, { 2547, 10, -3 }, { -24203, 10, -4 }, { 3986, 10, -3 }, { -38387, 10, -4 }, { 49636, 10, -4 }, { 43413, 10, -4 }, { -47875, 10, -4 }, { 62968, 10, -4 }, { 56744, 10, -4 }, { 66522, 10, -4 }, { -61116, 10, -4 }, { -54189, 10, -4 }, { -64416, 10, -4 }, { 562, 10, -4 }, { 1475, 10, -4 }, { -3963, 10, -4 }, { -10026, 10, -4 }, { 3998, 10, -4 }, { 12039, 10, -4 }, { 13894, 10, -4 }, { 7179, 10, -4 }, { 20266, 10, -4 }, { 31067, 10, -4 }, { -7918, 10, -4 }, { -9274, 10, -4 }, { -29609, 10, -4 }, { -23868, 10, -4 }, { 20914, 10, -4 }, { 2483, 10, -3 }, { 47027, 10, -4 }, { 35891, 10, -4 }, { -45281, 10, -4 }, { 70584, 10, -4 }, { 59511, 10, -4 }, { 76901, 10, -4 }, { -68851, 10, -4 }, { -56236, 10, -4 }, { -74671, 10, -4 } }, y { { -73, 10, -3 }, { 7456, 10, -4 }, { -8051, 10, -4 }, { 3289, 10, -4 }, { 681, 10, -3 }, { -7414, 10, -4 }, { 14789, 10, -4 }, { -14983, 10, -4 }, { 24274, 10, -4 }, { 21275, 10, -4 }, { -24694, 10, -4 }, { -1641, 10, -3 }, { 3851, 10, -4 }, { -3036, 10, -4 }, { 358, 10, -4 }, { -248, 10, -4 }, { 10301, 10, -4 }, { -12821, 10, -4 }, { -1314, 10, -4 }, { 7064, 10, -4 }, { -16059, 10, -4 }, { -6117, 10, -4 }, { 1429, 10, -4 }, { 5878, 10, -4 }, { 5101, 10, -4 }, { 12065, 10, -4 }, { -12885, 10, -4 }, { 9097, 10, -4 }, { 2059, 10, -3 }, { -8871, 10, -4 }, { -20313, 10, -4 }, { 22167, 10, -4 }, { 34759, 10, -4 }, { 28246, 10, -4 }, { 22465, 10, -4 }, { -33297, 10, -4 }, { -28399, 10, -4 }, { -22532, 10, -4 }, { -9836, 10, -4 }, { -4946, 10, -4 }, { 11717, 10, -4 }, { 20601, 10, -4 }, { -20659, 10, -4 }, { -4232, 10, -4 }, { 14802, 10, -4 }, { -26321, 10, -4 }, { -8638, 10, -4 }, { 694, 10, -4 }, { 8694, 10, -4 }, { 7281, 10, -4 } }, z { { -20384, 10, -4 }, { 2497, 10, -4 }, { 1363, 10, -4 }, { 6628, 10, -4 }, { 1119, 10, -4 }, { 1156, 10, -4 }, { 13234, 10, -4 }, { 13779, 10, -4 }, { 16665, 10, -4 }, { 6466, 10, -4 }, { 16167, 10, -4 }, { 12414, 10, -4 }, { -9705, 10, -4 }, { -8973, 10, -4 }, { -698, 10, -3 }, { -611, 10, -3 }, { -7322, 10, -4 }, { -4116, 10, -4 }, { -16151, 10, -4 }, { -48, 10, -2 }, { -1592, 10, -4 }, { -1935, 10, -4 }, { -12911, 10, -4 }, { 9403, 10, -4 }, { 88, 10, -4 }, { -7997, 10, -4 }, { -7794, 10, -4 }, { 22106, 10, -4 }, { 10465, 10, -4 }, { 22716, 10, -4 }, { 12168, 10, -4 }, { 2681, 10, -3 }, { 16311, 10, -4 }, { -1966, 10, -4 }, { 10961, 10, -4 }, { 9431, 10, -4 }, { 26445, 10, -4 }, { 946, 10, -3 }, { 20706, 10, -4 }, { -1442, 10, -3 }, { -1735, 10, -3 }, { -9604, 10, -4 }, { -3794, 10, -4 }, { -26272, 10, -4 }, { -5081, 10, -4 }, { 645, 10, -4 }, { 28, 10, -4 }, { -20496, 10, -4 }, { 19679, 10, -4 }, { 2841, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033128A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 686224, 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 { 35523, 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 { "10165383 225 18040436581880178979", "10613725 11 18342739619649997029", "10670039 82 17677041357270863861", "107951 10 16660366995471191474", "10835480 77 18263083374553436916", "10906281 52 18058190413145085076", "11273773 46 17895479107884891634", "11578080 2 17971481951342971796", "11796584 16 18113620123286303346", "12107698 1 18060135436319760573", "12236239 1 16845574210231560470", "12293681 4 18272944825253685561", "12516196 113 12823292403310736143", "12549972 3 18196372743440091098", "12788726 201 18270117907844476584", "12895836 83 17458347497788538812", "12916748 109 16732983115898893676", "13533116 47 18340768140342863722", "13590594 115 18060143119931994425", "13782708 43 18189345730600292283", "1454969 45 9151166545697170897", "14681490 219 18342175510055470580", "14840074 17 17418098715471467254", "14848160 23 13758356665347247557", "14856354 85 13262690239893608163", "15183329 4 17846779602874480677", "15849732 13 16343981407834155573", "17349148 13 15913337930402680684", "17980427 23 13398643769845943443", "18222031 100 16917076572826023876", "18608769 82 18041566935895468107", "19489759 90 14908187438605356387", "19784866 170 16588021295538243023", "20511986 3 16702009886144897300", "20832881 197 18343864415702914936", "21279426 13 18261119564643780330", "2132832 1 15985110746634178304", "21756936 100 15140957404606687776", "221357 26 18341887485480857341", "23198884 109 18202283606719792095", "23536379 177 17775286049553327167", "23559900 14 18336267959530527512", "244849 19 18056191625153762843", "249057 3 17561359600508960277", "3004659 81 16271924938998251652", "3009799 131 18272367572974830712", "340366 18 17313678143215380158", "347723 3 18411982446735589978", "3729539 64 18041838390117547098", "4098825 35 17604158146190932684", "5283173 99 18337951186967656900", "5486654 2 13406797726982637345", "59755656 215 17530963549223218078", "59755656 520 18333731334465206495", "6081469 158 15338846322295161044", "7226269 152 18411142415641761800", "7399639 24 17114107118907638088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49368, 10, -2 }, { 1582, 10, -2 }, { 197, 10, -2 }, { 157, 10, -2 }, { 213, 10, -2 }, { 5, 10, -2 }, { -4, 10, -2 }, { -7, 10, -2 }, { 571, 10, -2 }, { 133, 10, -2 }, { -124, 10, -2 }, { -131, 10, -2 }, { 0, 10, 0 }, { 34, 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 { 1063039, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2718, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 58, 135, 56, 151, 110, 138, 134, 152, 93, 154, 159, 137, 109, 68, 92, 111, 23, 77, 141, 140, 113, 168, 97, 177, 22, 99, 98, 169, 42, 155, 176, 94, 104, 64, 36, 100, 19, 43, 157, 116, 81, 47, 87, 18, 79, 61, 75, 156, 37, 129, 121, 86, 96, 130, 128, 114, 142, 107, 171, 89, 85, 16, 147, 71, 67, 139, 25, 46, 158, 102, 127, 69, 165, 148, 123, 143, 103, 120, 44, 83, 125, 131, 101, 163, 17, 41, 162, 45, 53, 9, 5, 112, 74, 39, 78, 59, 106, 160, 144, 38, 24, 76, 149, 150, 88, 124, 153, 95, 170, 57, 60, 21, 32, 126, 90, 62, 54, 48, 80, 55, 122, 174, 105, 166, 20, 33, 82, 35, 172, 8, 65, 115, 84, 117, 31, 161, 132, 173, 119, 49, 70, 91, 15, 3, 30, 167, 175, 108, 66, 51, 133, 29, 2, 145, 11, 26, 164, 40, 28, 50, 14, 12, 52, 118, 27, 136, 34, 4, 13, 63, 146, 73, 6, 7, 72, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.27", "12 0.3", "13 0.41", "14 0.54", "15 -0.14", "16 0.4", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "3 -0.66", "4 -0.62", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.27", "50 0.15", "6 0.3" } }, { 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 1 acceptor", "1 2 cation", "1 4 acceptor", "5 2 5 7 9 10 rings", "5 3 6 8 11 12 rings", "6 15 17 18 20 21 22 rings", "6 4 16 19 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }