PC-Compounds ::= { { id { id cid 69761001 }, 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, 54, 55, 56, 57, 58, 59, 60, 61 }, element { 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 19, 19, 21, 55, 24, 25, 5, 6, 8, 9, 7, 30, 31, 10, 11, 12, 32, 33, 34, 35, 36, 37, 38, 39, 15, 40, 16, 41, 18, 42, 43, 14, 15, 16, 17, 19, 44, 45, 46, 20, 47, 48, 49, 50, 51, 52, 53, 54, 22, 24, 23, 56, 25, 26, 57, 27, 28, 58, 29, 59, 29, 60, 61 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 13, top 17, bottom 19, below 44, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -9166, 10, -4 }, { -10703, 10, -4 }, { -43014, 10, -4 }, { 46069, 10, -4 }, { 40056, 10, -4 }, { 36293, 10, -4 }, { 26723, 10, -4 }, { 58986, 10, -4 }, { 5047, 10, -3 }, { 31474, 10, -4 }, { 32232, 10, -4 }, { 21445, 10, -4 }, { 18533, 10, -4 }, { 9033, 10, -4 }, { 22594, 10, -4 }, { 23352, 10, -4 }, { 1436, 10, -3 }, { 8068, 10, -4 }, { -4628, 10, -4 }, { 27004, 10, -4 }, { -23198, 10, -4 }, { -28047, 10, -4 }, { -40445, 10, -4 }, { -31005, 10, -4 }, { -47695, 10, -4 }, { -45632, 10, -4 }, { -60012, 10, -4 }, { -57975, 10, -4 }, { -65172, 10, -4 }, { 47349, 10, -4 }, { 38642, 10, -4 }, { 28006, 10, -4 }, { 19231, 10, -4 }, { 6646, 10, -3 }, { 63495, 10, -4 }, { 57118, 10, -4 }, { 57269, 10, -4 }, { 55867, 10, -4 }, { 42009, 10, -4 }, { 34464, 10, -4 }, { 35672, 10, -4 }, { 28676, 10, -4 }, { 20259, 10, -4 }, { 6911, 10, -4 }, { 18911, 10, -4 }, { 20281, 10, -4 }, { 16327, 10, -4 }, { 6665, 10, -4 }, { 523, 10, -4 }, { 8951, 10, -4 }, { 449, 10, -3 }, { 29921, 10, -4 }, { 35385, 10, -4 }, { 25389, 10, -4 }, { -5794, 10, -4 }, { -22182, 10, -4 }, { -28291, 10, -4 }, { -4008, 10, -3 }, { -65845, 10, -4 }, { -61951, 10, -4 }, { -74812, 10, -4 } }, y { { -32342, 10, -4 }, { -15649, 10, -4 }, { -8521, 10, -4 }, { 15078, 10, -4 }, { 26875, 10, -4 }, { 3208, 10, -4 }, { 32408, 10, -4 }, { 1032, 10, -3 }, { 20427, 10, -4 }, { -2601, 10, -4 }, { -1719, 10, -4 }, { 43542, 10, -4 }, { -18264, 10, -4 }, { -29738, 10, -4 }, { -13335, 10, -4 }, { -12453, 10, -4 }, { -42738, 10, -4 }, { 48854, 10, -4 }, { -26145, 10, -4 }, { -47981, 10, -4 }, { -9616, 10, -4 }, { 801, 10, -4 }, { 6627, 10, -4 }, { -13866, 10, -4 }, { 1586, 10, -4 }, { 1719, 10, -3 }, { 7377, 10, -4 }, { 22795, 10, -4 }, { 17876, 10, -4 }, { 35086, 10, -4 }, { 2376, 10, -3 }, { 3637, 10, -3 }, { 24434, 10, -4 }, { 18333, 10, -4 }, { 181, 10, -3 }, { 7185, 10, -4 }, { 28963, 10, -4 }, { 1281, 10, -3 }, { 23857, 10, -4 }, { 1041, 10, -4 }, { 2412, 10, -4 }, { 51771, 10, -4 }, { 3977, 10, -3 }, { -3216, 10, -3 }, { -17691, 10, -4 }, { -1618, 10, -3 }, { -4121, 10, -3 }, { -50539, 10, -4 }, { 40924, 10, -4 }, { 52983, 10, -4 }, { 56802, 10, -4 }, { -57537, 10, -4 }, { -41054, 10, -4 }, { -49617, 10, -4 }, { -11758, 10, -4 }, { 4445, 10, -4 }, { -21841, 10, -4 }, { 21114, 10, -4 }, { 3706, 10, -4 }, { 30955, 10, -4 }, { 22189, 10, -4 } }, z { { 12114, 10, -4 }, { -4313, 10, -4 }, { 12207, 10, -4 }, { -95, 10, -3 }, { 7329, 10, -4 }, { -1689, 10, -4 }, { 208, 10, -3 }, { 6169, 10, -4 }, { -14792, 10, -4 }, { 10042, 10, -4 }, { -14092, 10, -4 }, { 11158, 10, -4 }, { -3032, 10, -4 }, { -3755, 10, -4 }, { 937, 10, -3 }, { -14762, 10, -4 }, { 288, 10, -3 }, { 6257, 10, -4 }, { 2534, 10, -4 }, { -3812, 10, -4 }, { -1536, 10, -4 }, { -9314, 10, -4 }, { -6356, 10, -4 }, { 902, 10, -3 }, { 4643, 10, -4 }, { -14037, 10, -4 }, { 7574, 10, -4 }, { -10878, 10, -4 }, { -59, 10, -4 }, { 7688, 10, -4 }, { 17762, 10, -4 }, { -8051, 10, -4 }, { 153, 10, -3 }, { 6551, 10, -4 }, { 924, 10, -4 }, { 165, 10, -2 }, { -13688, 10, -4 }, { -20547, 10, -4 }, { -20839, 10, -4 }, { 19825, 10, -4 }, { -23506, 10, -4 }, { 11546, 10, -4 }, { 21383, 10, -4 }, { -14272, 10, -4 }, { 18618, 10, -4 }, { -24498, 10, -4 }, { 13562, 10, -4 }, { 2235, 10, -4 }, { 6082, 10, -4 }, { -3843, 10, -4 }, { 12877, 10, -4 }, { 663, 10, -4 }, { -259, 10, -3 }, { -14514, 10, -4 }, { -1233, 10, -3 }, { -17729, 10, -4 }, { 15786, 10, -4 }, { -22528, 10, -4 }, { 15999, 10, -4 }, { -16833, 10, -4 }, { 2477, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042877E900000001" }, { 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 { 840075, 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 { 50803, 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 { "10842077 115 16838805848379506176", "11331351 85 17690543209578452098", "11720765 8 17915752981488268062", "12107183 9 18261942038781825362", "12769317 202 18413383233091942377", "12925494 130 18410855461147079321", "13402501 40 18408319990694594965", "13590594 115 17764029064872724146", "13878862 14 18117821232324062311", "13944108 23 18264773168568229164", "13965767 371 17968085430859358198", "14932701 244 17910939555414825615", "15082195 135 18196627706412078983", "15238133 3 18336827623939436420", "16067690 210 16732984253907861749", "16992727 255 18044670930462562116", "21033648 29 18338513166221182296", "21388113 180 18410008875236214061", "22122407 14 18053676785254804465", "23559900 14 18046345232777794931", "2838139 119 18341044237392545038", "3298306 158 18411417349499383397", "34797466 226 18059299765075901063", "46194498 28 12319442299404828314", "508706 21 18121498217707279581", "5104073 3 17968948479215864483", "5109719 28 18410865369609627529", "550186 83 17823676711786755784", "7808743 9 18190184662134909094" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58098, 10, -2 }, { 14, 10, 0 }, { 617, 10, -2 }, { 131, 10, -2 }, { 164, 10, -1 }, { 1, 10, -1 }, { -22, 10, -2 }, { -1104, 10, -2 }, { -102, 10, -2 }, { -613, 10, -2 }, { 124, 10, -2 }, { -7, 10, -2 }, { -25, 10, -2 }, { 163, 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 { 1229385, 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 { 3252, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 28, 39, 47, 23, 74, 31, 77, 79, 8, 35, 67, 25, 9, 36, 6, 27, 48, 66, 53, 54, 44, 50, 18, 71, 70, 69, 3, 76, 24, 68, 37, 42, 75, 51, 15, 4, 21, 60, 13, 45, 41, 58, 5, 30, 10, 38, 17, 14, 81, 83, 82, 22, 65, 78, 40, 80, 16, 55, 62, 12, 49, 57, 29, 59, 61, 34, 73, 46, 52, 63, 20, 11, 33, 64, 43, 72, 32, 19, 2, 26, 56, 7 } } } } }, 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 { "31", "1 -0.57", "10 -0.15", "11 -0.15", "13 -0.14", "14 0.2", "15 -0.15", "16 -0.15", "19 0.57", "2 -0.55", "21 0.12", "22 -0.15", "24 0.16", "25 0.31", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.62", "4 0.14", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.14", "60 0.15", "61 0.15" } }, { 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 { 9, 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 { "10", "1 1 acceptor", "1 18 hydrophobe", "1 2 donor", "1 20 hydrophobe", "1 3 acceptor", "3 4 8 9 hydrophobe", "4 4 5 7 12 hydrophobe", "6 23 25 26 27 28 29 rings", "6 3 21 22 23 24 25 rings", "6 6 10 11 13 15 16 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }