PC-Compounds ::= { { id { id cid 67927913 }, 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, 62, 63, 64, 65, 66 }, element { s, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 15, 16, 26, 6, 7, 8, 11, 13, 14, 23, 26, 59, 9, 32, 33, 10, 34, 35, 11, 36, 37, 10, 38, 39, 40, 41, 12, 42, 43, 44, 45, 15, 17, 16, 18, 21, 24, 20, 46, 27, 48, 22, 23, 29, 47, 25, 26, 25, 49, 28, 50, 51, 52, 53, 30, 54, 55, 30, 56, 31, 57, 58, 60, 61, 62, 63, 64, 65, 66 }, order { 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, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 8, bottom 12, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 22, top 23, bottom 29, below 47, 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, 62, 63, 64, 65, 66 }, conformers { { x { { 34589, 10, -4 }, { -32247, 10, -4 }, { 593, 10, -3 }, { 2169, 10, -3 }, { -29212, 10, -4 }, { 16048, 10, -4 }, { 1204, 10, -4 }, { 11174, 10, -4 }, { 9744, 10, -4 }, { -37, 10, -4 }, { 16367, 10, -4 }, { 5619, 10, -4 }, { 12629, 10, -4 }, { 35331, 10, -4 }, { 17269, 10, -4 }, { 42221, 10, -4 }, { -1346, 10, -4 }, { 42521, 10, -4 }, { -47746, 10, -4 }, { -10274, 10, -4 }, { 8239, 10, -4 }, { -62797, 10, -4 }, { -4316, 10, -3 }, { 5573, 10, -3 }, { -5477, 10, -4 }, { -246, 10, -2 }, { 55932, 10, -4 }, { -71815, 10, -4 }, { -39552, 10, -4 }, { 62553, 10, -4 }, { -86528, 10, -4 }, { 25466, 10, -4 }, { 18137, 10, -4 }, { -8385, 10, -4 }, { 8466, 10, -4 }, { 3289, 10, -4 }, { 18998, 10, -4 }, { 4315, 10, -4 }, { 17299, 10, -4 }, { 229, 10, -3 }, { -10222, 10, -4 }, { 24326, 10, -4 }, { -4665, 10, -4 }, { 648, 10, -3 }, { 7143, 10, -4 }, { -5707, 10, -4 }, { -45765, 10, -4 }, { 38145, 10, -4 }, { 11814, 10, -4 }, { -64948, 10, -4 }, { -65285, 10, -4 }, { -48947, 10, -4 }, { -44618, 10, -4 }, { 61093, 10, -4 }, { -12206, 10, -4 }, { 6117, 10, -3 }, { -69743, 10, -4 }, { -69935, 10, -4 }, { -22756, 10, -4 }, { -40699, 10, -4 }, { -28891, 10, -4 }, { -42783, 10, -4 }, { 7298, 10, -3 }, { -92807, 10, -4 }, { -89109, 10, -4 }, { -88955, 10, -4 } }, y { { -31396, 10, -4 }, { -28171, 10, -4 }, { 30661, 10, -4 }, { -3161, 10, -4 }, { -8726, 10, -4 }, { 39023, 10, -4 }, { 38529, 10, -4 }, { 17689, 10, -4 }, { 52868, 10, -4 }, { 52532, 10, -4 }, { 9574, 10, -4 }, { 6626, 10, -4 }, { -13998, 10, -4 }, { -3466, 10, -4 }, { -27255, 10, -4 }, { -1568, 10, -3 }, { -12036, 10, -4 }, { 8313, 10, -4 }, { 3902, 10, -4 }, { -22707, 10, -4 }, { -3796, 10, -3 }, { 7263, 10, -4 }, { -5006, 10, -4 }, { -15929, 10, -4 }, { -35685, 10, -4 }, { -20213, 10, -4 }, { 8006, 10, -4 }, { -5096, 10, -4 }, { 16847, 10, -4 }, { -4126, 10, -4 }, { -1222, 10, -4 }, { 39156, 10, -4 }, { 36065, 10, -4 }, { 34899, 10, -4 }, { 38586, 10, -4 }, { 12432, 10, -4 }, { 1905, 10, -3 }, { 54902, 10, -4 }, { 6069, 10, -3 }, { 60203, 10, -4 }, { 54349, 10, -4 }, { 14905, 10, -4 }, { 8901, 10, -4 }, { -2928, 10, -4 }, { 1396, 10, -3 }, { -2265, 10, -4 }, { -1525, 10, -4 }, { 18199, 10, -4 }, { -48213, 10, -4 }, { 13503, 10, -4 }, { 13284, 10, -4 }, { -14278, 10, -4 }, { 165, 10, -4 }, { -25352, 10, -4 }, { -44163, 10, -4 }, { 17279, 10, -4 }, { -11468, 10, -4 }, { -11038, 10, -4 }, { -2856, 10, -4 }, { 22636, 10, -4 }, { 14788, 10, -4 }, { 23143, 10, -4 }, { -4419, 10, -4 }, { -10183, 10, -4 }, { 4477, 10, -4 }, { 4878, 10, -4 } }, z { { 1973, 10, -4 }, { -547, 10, -3 }, { 779, 10, -4 }, { 3695, 10, -4 }, { 6792, 10, -4 }, { 7233, 10, -4 }, { -10608, 10, -4 }, { -3224, 10, -4 }, { 6915, 10, -4 }, { -4788, 10, -4 }, { 8712, 10, -4 }, { 19149, 10, -4 }, { 2477, 10, -4 }, { -163, 10, -4 }, { 1377, 10, -4 }, { -1522, 10, -4 }, { 1946, 10, -4 }, { -3154, 10, -4 }, { -4128, 10, -4 }, { 625, 10, -4 }, { 98, 10, -4 }, { -3866, 10, -4 }, { 7518, 10, -4 }, { -5421, 10, -4 }, { -267, 10, -4 }, { 262, 10, -4 }, { -7074, 10, -4 }, { -3533, 10, -4 }, { -4669, 10, -4 }, { -8176, 10, -4 }, { -3487, 10, -4 }, { 1603, 10, -4 }, { 17557, 10, -4 }, { -1444, 10, -3 }, { -18838, 10, -4 }, { -8668, 10, -4 }, { -10776, 10, -4 }, { 1622, 10, -3 }, { 5656, 10, -4 }, { -12243, 10, -4 }, { -1159, 10, -4 }, { 14051, 10, -4 }, { 16224, 10, -4 }, { 24443, 10, -4 }, { 27232, 10, -4 }, { 65, 10, -3 }, { -13475, 10, -4 }, { -2373, 10, -4 }, { -618, 10, -4 }, { 4905, 10, -4 }, { -12699, 10, -4 }, { 7862, 10, -4 }, { 17068, 10, -4 }, { -6356, 10, -4 }, { -122, 10, -3 }, { -9209, 10, -4 }, { -12204, 10, -4 }, { 5462, 10, -4 }, { 11945, 10, -4 }, { 4558, 10, -4 }, { -6087, 10, -4 }, { -1303, 10, -3 }, { -11186, 10, -4 }, { -3234, 10, -4 }, { -1247, 10, -3 }, { 5273, 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 "040C7F6900000032" }, { 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 { 1030929, 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 { 50776, 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 { "10190206 1 18266476317138856724", "10439779 11 18412255134631563825", "10483366 6 18410581677976091532", "10675989 125 18408045092066642578", "11273773 38 18335424628893857764", "11513181 2 17839463636838687462", "12166972 35 18273212006864234257", "12788726 201 18261956224705077394", "13402501 40 18334012770554622431", "14068700 675 18131913741519312657", "14117953 113 18411989079125178244", "14363568 33 18336278936728438537", "14415360 78 18191290787785286365", "14681490 219 18337671897843943613", "14790565 3 18409738343898937916", "14849402 71 18410859871972366725", "15081414 286 18341346529838479594", "15210252 30 18260552268599862100", "15320467 1 18410292514881723157", "15439362 3 18122905592670909129", "15483637 11 17904763276363132029", "1601671 61 18410292519176515146", "16087824 20 18410859832531995861", "16988056 13 18339073899523495101", "18335252 114 18410567388941631895", "18608769 82 18336269028972492779", "18681886 176 18341044198869838435", "19611394 137 18041859401709469731", "21049683 271 18334299764406702733", "21133410 127 17538557017755718781", "21285901 2 17987525814429953390", "23559900 14 18338512041160913675", "23576562 1 18267868461736296535", "24771293 8 18057021696867394792", "3178227 256 18337685182562828035", "335352 9 18410862032447081190", "350125 39 18411419544697462379", "4066623 53 18198356056675406830", "53794403 172 18264767852073508197", "5776283 40 18263933300640388292", "58260988 393 14635142400238786511", "9961470 85 18123464153826604281" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 621, 10, 0 }, { 147, 10, -1 }, { 634, 10, -2 }, { 96, 10, -2 }, { 2548, 10, -2 }, { 819, 10, -2 }, { -21, 10, -2 }, { -448, 10, -2 }, { 435, 10, -2 }, { -274, 10, -2 }, { -6, 10, -2 }, { -18, 10, -2 }, { 4, 10, -1 }, { 33, 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 { 1297736, 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 { 3534, 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 { 50, 35, 90, 62, 26, 86, 95, 30, 8, 84, 27, 44, 91, 89, 12, 75, 48, 77, 96, 32, 14, 56, 24, 42, 67, 39, 97, 82, 34, 93, 94, 81, 103, 57, 69, 13, 61, 60, 11, 54, 31, 46, 47, 88, 66, 79, 83, 73, 59, 43, 65, 40, 102, 20, 52, 53, 17, 4, 45, 21, 100, 37, 72, 7, 68, 80, 64, 71, 38, 58, 51, 63, 15, 41, 18, 22, 78, 76, 98, 87, 29, 92, 99, 74, 19, 70, 33, 1, 36, 3, 55, 2, 9, 6, 101, 85, 23, 49, 5, 28, 10, 16, 25 } } } } }, 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 -0.2", "11 0.37", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 -0.15", "18 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "23 0.3", "24 -0.15", "25 -0.15", "26 0.54", "27 -0.15", "3 -0.81", "30 -0.15", "4 -0.57", "46 0.15", "48 0.15", "49 0.15", "5 -0.73", "54 0.15", "55 0.15", "56 0.15", "59 0.37", "6 0.27", "63 0.15", "7 0.27", "8 0.27" } }, { 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 { 104, 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 29 hydrophobe", "1 3 cation", "1 31 hydrophobe", "1 4 cation", "1 5 donor", "5 3 6 7 9 10 rings", "6 1 4 13 14 15 16 rings", "6 13 15 17 20 21 25 rings", "6 14 16 18 24 27 30 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }