PC-Compounds ::= { { id { id cid 5764624 }, 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 }, element { f, f, f, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 14, 14, 14, 20, 26, 29, 8, 10, 13, 12, 13, 17, 34, 20, 24, 40, 11, 14, 30, 12, 31, 32, 15, 33, 16, 18, 19, 17, 35, 20, 21, 36, 22, 37, 23, 38, 23, 39, 25, 26, 41, 42, 43, 44, 45, 27, 28, 46, 29, 47, 48 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 6, top 11, bottom 14, below 30, parity any, type tetrahedral }, tetrahedral { center 12, above 7, top 11, bottom 15, below 33, 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 }, conformers { { x { { 1904, 10, -4 }, { -7965, 10, -4 }, { 12044, 10, -4 }, { -32499, 10, -4 }, { -64908, 10, -4 }, { 1619, 10, -4 }, { 1888, 10, -3 }, { -11649, 10, -4 }, { -38234, 10, -4 }, { 9939, 10, -4 }, { 23409, 10, -4 }, { 28709, 10, -4 }, { 6536, 10, -4 }, { 3847, 10, -4 }, { 41846, 10, -4 }, { -5007, 10, -4 }, { -15411, 10, -4 }, { 42281, 10, -4 }, { 53423, 10, -4 }, { -29311, 10, -4 }, { 54363, 10, -4 }, { 65505, 10, -4 }, { 65976, 10, -4 }, { -52575, 10, -4 }, { 78892, 10, -4 }, { -58387, 10, -4 }, { -58383, 10, -4 }, { -65544, 10, -4 }, { -693, 10, -2 }, { 11471, 10, -4 }, { 30739, 10, -4 }, { 22086, 10, -4 }, { 30541, 10, -4 }, { -17838, 10, -4 }, { -4575, 10, -4 }, { 33322, 10, -4 }, { 53219, 10, -4 }, { 54601, 10, -4 }, { 74488, 10, -4 }, { -348, 10, -2 }, { -56588, 10, -4 }, { -54917, 10, -4 }, { 8412, 10, -3 }, { 85382, 10, -4 }, { 77258, 10, -4 }, { -53873, 10, -4 }, { -67697, 10, -4 }, { -74832, 10, -4 } }, y { { 25258, 10, -4 }, { 32787, 10, -4 }, { 39793, 10, -4 }, { -23911, 10, -4 }, { -14683, 10, -4 }, { 6065, 10, -4 }, { -10576, 10, -4 }, { 5393, 10, -4 }, { -1317, 10, -4 }, { 1779, 10, -3 }, { 13361, 10, -4 }, { 601, 10, -4 }, { -6837, 10, -4 }, { 29155, 10, -4 }, { -3759, 10, -4 }, { -16368, 10, -4 }, { -7835, 10, -4 }, { -749, 10, -3 }, { -4006, 10, -4 }, { -1196, 10, -3 }, { -11492, 10, -4 }, { -801, 10, -3 }, { -11753, 10, -4 }, { -2916, 10, -4 }, { -16035, 10, -4 }, { -3331, 10, -4 }, { 5641, 10, -4 }, { -613, 10, -4 }, { -12954, 10, -4 }, { 21116, 10, -4 }, { 21479, 10, -4 }, { 11504, 10, -4 }, { 3117, 10, -4 }, { 12511, 10, -4 }, { -27092, 10, -4 }, { -7451, 10, -4 }, { -1113, 10, -4 }, { -14391, 10, -4 }, { -8154, 10, -4 }, { 8218, 10, -4 }, { 5645, 10, -4 }, { -12062, 10, -4 }, { -738, 10, -3 }, { -208, 10, -2 }, { -23352, 10, -4 }, { 1546, 10, -3 }, { 3374, 10, -4 }, { -21228, 10, -4 } }, z { { 13695, 10, -4 }, { -4265, 10, -4 }, { 946, 10, -4 }, { -10841, 10, -4 }, { 5337, 10, -4 }, { -7063, 10, -4 }, { -8116, 10, -4 }, { -8853, 10, -4 }, { -10765, 10, -4 }, { -7122, 10, -4 }, { -1086, 10, -4 }, { -807, 10, -3 }, { -8004, 10, -4 }, { 991, 10, -4 }, { -1868, 10, -4 }, { -9196, 10, -4 }, { -9624, 10, -4 }, { 11545, 10, -4 }, { -9607, 10, -4 }, { -10451, 10, -4 }, { 17251, 10, -4 }, { -3901, 10, -4 }, { 9528, 10, -4 }, { -11599, 10, -4 }, { 15626, 10, -4 }, { 2205, 10, -4 }, { 1237, 10, -3 }, { 22854, 10, -4 }, { 18081, 10, -4 }, { -17456, 10, -4 }, { -1989, 10, -4 }, { 9657, 10, -4 }, { -18609, 10, -4 }, { -5233, 10, -4 }, { -9573, 10, -4 }, { 17691, 10, -4 }, { -20079, 10, -4 }, { 27723, 10, -4 }, { -10017, 10, -4 }, { -10602, 10, -4 }, { -17114, 10, -4 }, { -17144, 10, -4 }, { 19815, 10, -4 }, { 82, 10, -2 }, { 23611, 10, -4 }, { 12431, 10, -4 }, { 32661, 10, -4 }, { 2228, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0057F61000000001" }, { 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 { 771449, 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 { 45797, 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 { "10554248 39 11599734956342631096", "10693767 8 12468619630815465864", "10906281 52 18200888373603322518", "11456790 92 18338813273372354081", "11545043 162 17385719210693718181", "11646440 116 18343866614757727842", "11823591 26 10303808779247007308", "12035758 1 18202002126978589871", "12107183 9 18272092725206770583", "12166972 35 17748829618209537852", "12422481 6 18059858350820400673", "12633257 1 18342740758417607159", "12788726 201 18262505984544868170", "13150687 139 9078839627767901160", "13257819 101 13470409937774039825", "13540713 5 17912921970563093495", "13590594 115 18410857659653421781", "13673619 4 17603585240170880143", "13782708 43 17312820494002056011", "14028597 1 18260830341398056866", "14251764 30 17313104172344033351", "14767858 380 8070027761748558651", "14849402 71 18196943377359821673", "14950920 106 18263098759400150147", "15021287 119 18342738555204918159", "15081414 286 18201729414009534999", "15131766 46 14116359915843604602", "15238133 3 17417826058104955769", "15352257 5 16588026813959711643", "15475509 8 17845117145482879652", "15961568 22 12895079517710245675", "17980427 23 16988558035302705101", "18336668 15 18131354107507295753", "19301679 30 18265615386296484514", "20511986 3 11959430303029791510", "20567600 247 16298381353452537707", "20721686 146 13830138269234605411", "21033648 29 16773505655558983706", "21054139 6 11242254086678061961", "21267235 1 18261391118921062486", "21304253 13 17989202668383294656", "21344244 181 14345798232019911720", "21521239 73 13262388952243628904", "21623969 137 17603307033311646355", "21792961 116 18114451254495945918", "22122407 14 14836117818728202306", "23522609 53 18118710874448814669", "23845131 108 17194050994398376136", "24771293 8 17774714359831964972", "249057 25 17631449128915426501", "2838139 119 14045734911687882947", "3178227 256 18334866030021849315", "33382 64 16877940521043953234", "3552219 110 18260555515801217196", "4149490 64 17023184964308336810", "437795 51 17676773170885575576", "465052 167 17967251992587327646", "5104073 3 18199465648343356411", "58083652 198 18339350946473170365", "6009941 240 17459180794785357285", "6058803 2 17768243871119885279", "8863177 126 17895762931939174491", "999808 66 17168147832230174187" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54332, 10, -2 }, { 1987, 10, -2 }, { 27, 10, -1 }, { 17, 10, -1 }, { 237, 10, -2 }, { 338, 10, -2 }, { -72, 10, -2 }, { -1329, 10, -2 }, { -1173, 10, -2 }, { -29, 10, -2 }, { -29, 10, -2 }, { 125, 10, -2 }, { -56, 10, -2 }, { -103, 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 { 1188384, 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 { 2959, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 124, 47, 61, 65, 55, 121, 12, 89, 129, 157, 51, 85, 108, 146, 102, 96, 34, 58, 22, 156, 125, 39, 136, 101, 134, 73, 3, 26, 23, 162, 33, 93, 18, 59, 24, 158, 69, 14, 35, 122, 147, 80, 70, 128, 32, 104, 75, 127, 161, 130, 137, 114, 64, 142, 68, 82, 153, 76, 117, 44, 160, 2, 20, 30, 105, 163, 38, 78, 17, 95, 84, 36, 97, 21, 141, 53, 107, 131, 109, 19, 46, 15, 54, 27, 41, 56, 100, 83, 50, 118, 112, 63, 62, 42, 98, 67, 159, 4, 150, 92, 154, 43, 45, 133, 144, 7, 29, 74, 132, 87, 6, 57, 11, 16, 37, 149, 31, 164, 151, 123, 111, 91, 5, 113, 119, 155, 9, 106, 148, 28, 8, 10, 126, 79, 25, 77, 116, 66, 52, 138, 88, 99, 90, 115, 103, 81, 48, 40, 145, 140, 13, 49, 60, 86, 135, 94, 152, 120, 71, 110, 139, 143, 72 } } } } }, 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 { "38", "1 -0.34", "10 0.37", "12 0.39", "13 0.49", "14 1.02", "15 -0.14", "16 -0.14", "17 0.11", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.62", "21 -0.15", "22 -0.15", "23 -0.14", "24 0.48", "25 0.14", "26 -0.04", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.34", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "46 0.15", "47 0.15", "48 0.15", "5 -0.28", "6 -0.42", "7 -0.7", "8 -0.5", "9 -0.73" } }, { 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 donor", "3 6 7 13 cation", "5 5 26 27 28 29 rings", "5 6 8 13 16 17 rings", "6 15 18 19 21 22 23 rings", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 29, 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 6 } } }