PC-Compounds ::= { { id { id cid 1517824 }, 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 }, element { s, f, f, f, f, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 22, 22, 23, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 21, 20, 36, 36, 36, 24, 30, 58, 30, 13, 14, 17, 15, 16, 21, 19, 25, 26, 21, 28, 50, 15, 37, 38, 16, 39, 40, 41, 42, 43, 44, 18, 20, 19, 45, 22, 23, 23, 24, 46, 27, 29, 47, 48, 27, 49, 30, 31, 32, 51, 52, 53, 33, 54, 34, 55, 35, 36, 35, 56, 57 }, order { double, single, single, single, single, double, 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, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 47773, 10, -4 }, { -11627, 10, -4 }, { 39277, 10, -4 }, { 4154, 10, -3 }, { 24742, 10, -4 }, { -5831, 10, -3 }, { -76665, 10, -4 }, { -79777, 10, -4 }, { 2551, 10, -4 }, { 30359, 10, -4 }, { -37978, 10, -4 }, { 53145, 10, -4 }, { 8351, 10, -4 }, { 11263, 10, -4 }, { 20376, 10, -4 }, { 25799, 10, -4 }, { -10911, 10, -4 }, { -17421, 10, -4 }, { -31, 10, -1 }, { -17812, 10, -4 }, { 43458, 10, -4 }, { -3778, 10, -3 }, { -31257, 10, -4 }, { -52152, 10, -4 }, { -3082, 10, -3 }, { -5134, 10, -3 }, { -58721, 10, -4 }, { 53365, 10, -4 }, { -31924, 10, -4 }, { -72768, 10, -4 }, { 45884, 10, -4 }, { 61064, 10, -4 }, { 46109, 10, -4 }, { 61287, 10, -4 }, { 5381, 10, -3 }, { 38108, 10, -4 }, { 1024, 10, -4 }, { 11459, 10, -4 }, { 10485, 10, -4 }, { 8383, 10, -4 }, { 17059, 10, -4 }, { 24743, 10, -4 }, { 26262, 10, -4 }, { 32276, 10, -4 }, { -11719, 10, -4 }, { -36481, 10, -4 }, { -35437, 10, -4 }, { -20434, 10, -4 }, { -55587, 10, -4 }, { 61756, 10, -4 }, { -2727, 10, -3 }, { -42387, 10, -4 }, { -26935, 10, -4 }, { 40048, 10, -4 }, { 66909, 10, -4 }, { 67281, 10, -4 }, { 54111, 10, -4 }, { -8606, 10, -3 } }, y { { 32469, 10, -4 }, { 31365, 10, -4 }, { -41769, 10, -4 }, { -34498, 10, -4 }, { -27836, 10, -4 }, { 12859, 10, -4 }, { -588, 10, -3 }, { -15277, 10, -4 }, { 14779, 10, -4 }, { 19618, 10, -4 }, { -11931, 10, -4 }, { 16102, 10, -4 }, { 10961, 10, -4 }, { 21118, 10, -4 }, { 19761, 10, -4 }, { 16931, 10, -4 }, { 12461, 10, -4 }, { 1597, 10, -4 }, { -1067, 10, -4 }, { 20938, 10, -4 }, { 2192, 10, -3 }, { 7706, 10, -4 }, { 18594, 10, -4 }, { 5453, 10, -4 }, { -20888, 10, -4 }, { -13806, 10, -4 }, { -6169, 10, -4 }, { 3766, 10, -4 }, { -1587, 10, -3 }, { -971, 10, -3 }, { -6851, 10, -4 }, { 2595, 10, -4 }, { -18998, 10, -4 }, { -9552, 10, -4 }, { -20347, 10, -4 }, { -30543, 10, -4 }, { 12063, 10, -4 }, { 447, 10, -4 }, { 32021, 10, -4 }, { 18237, 10, -4 }, { 30147, 10, -4 }, { 16375, 10, -4 }, { 6173, 10, -4 }, { 21978, 10, -4 }, { -4815, 10, -4 }, { 25324, 10, -4 }, { -30852, 10, -4 }, { -22734, 10, -4 }, { -22453, 10, -4 }, { 21464, 10, -4 }, { -6033, 10, -4 }, { -15003, 10, -4 }, { -22804, 10, -4 }, { -6038, 10, -4 }, { 10955, 10, -4 }, { -106, 10, -2 }, { -29726, 10, -4 }, { -8093, 10, -4 } }, z { { 2326, 10, -3 }, { -14456, 10, -4 }, { -8483, 10, -4 }, { 11825, 10, -4 }, { -269, 10, -4 }, { -16155, 10, -4 }, { -16522, 10, -4 }, { 4094, 10, -4 }, { 2597, 10, -4 }, { 8276, 10, -4 }, { 9054, 10, -4 }, { 3194, 10, -4 }, { 15524, 10, -4 }, { -7365, 10, -4 }, { 18865, 10, -4 }, { -5279, 10, -4 }, { -143, 10, -4 }, { 5789, 10, -4 }, { 3275, 10, -4 }, { -8739, 10, -4 }, { 10949, 10, -4 }, { -5504, 10, -4 }, { -11448, 10, -4 }, { -859, 10, -3 }, { 18105, 10, -4 }, { 6007, 10, -4 }, { -2127, 10, -4 }, { -3756, 10, -4 }, { 32373, 10, -4 }, { -4177, 10, -4 }, { 1045, 10, -4 }, { -15205, 10, -4 }, { -5808, 10, -4 }, { -22058, 10, -4 }, { -1736, 10, -3 }, { -789, 10, -4 }, { 23612, 10, -4 }, { 15118, 10, -4 }, { -6464, 10, -4 }, { -1755, 10, -3 }, { 2013, 10, -3 }, { 28327, 10, -4 }, { -7093, 10, -4 }, { -1253, 10, -3 }, { 12419, 10, -4 }, { -1819, 10, -3 }, { 17706, 10, -4 }, { 15188, 10, -4 }, { 11017, 10, -4 }, { 2365, 10, -4 }, { 33558, 10, -4 }, { 35492, 10, -4 }, { 39218, 10, -4 }, { 10176, 10, -4 }, { -18943, 10, -4 }, { -31054, 10, -4 }, { -22836, 10, -4 }, { -18274, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0017290000000001" }, { 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 { 1308528, 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 { 60984, 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 { "10951579 204 18041555833025622717", "117089 54 17557440786322904350", "12128747 34 18410010996728213749", "13533116 47 17989486350545758785", "13617811 41 17749107803072540013", "13782708 43 18273493464270912949", "14415361 349 18196638804771706591", "14910302 57 18040990700774549028", "15001296 14 18201428237949707310", "15082195 135 17894926139440020100", "15183329 4 16443063911171980469", "15328684 2 15985118409352134835", "15352257 5 18411418432010191479", "15361156 5 18041570255546062655", "15510800 12 18341612569399151550", "17134984 74 18408604760406820862", "17909252 39 18411700942300912936", "208703 8 17060348396538357122", "21703447 108 18131625678321388880", "23559900 14 18261114088365175637", "23569943 247 18341333284919500843", "25269216 80 16516547632052837291", "3004659 81 17458624566092367973", "3383291 50 17968937626023392251", "34797466 226 18188769573474885060", "404807 78 18042137590841038866", "46194498 28 18333730247854753668", "59755656 215 18187081767032295160", "6086070 43 17632577120086870249", "86090 222 18411704318256016474", "9831232 110 18408038520302489117" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67809, 10, -2 }, { 1961, 10, -2 }, { 392, 10, -2 }, { 213, 10, -2 }, { 1789, 10, -2 }, { 175, 10, -2 }, { 101, 10, -2 }, { 832, 10, -2 }, { -592, 10, -2 }, { -646, 10, -2 }, { 72, 10, -2 }, { -14, 10, -2 }, { -11, 10, -2 }, { 437, 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 { 1466803, 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 { 3763, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 112, 103, 104, 122, 65, 96, 68, 93, 40, 39, 19, 108, 10, 131, 74, 95, 37, 56, 111, 29, 129, 35, 127, 161, 60, 101, 137, 48, 6, 14, 33, 113, 27, 152, 88, 73, 50, 114, 130, 159, 66, 151, 148, 116, 45, 70, 102, 117, 135, 123, 91, 125, 5, 150, 59, 13, 92, 85, 15, 107, 71, 134, 141, 155, 47, 72, 43, 160, 76, 21, 106, 118, 83, 52, 20, 115, 69, 54, 30, 58, 79, 136, 89, 41, 57, 86, 84, 81, 105, 22, 24, 82, 42, 23, 64, 98, 34, 140, 26, 99, 77, 67, 25, 32, 120, 121, 38, 62, 7, 31, 94, 124, 90, 126, 2, 97, 110, 49, 46, 142, 55, 109, 9, 100, 145, 128, 119, 63, 80, 162, 149, 28, 138, 44, 146, 61, 153, 53, 11, 3, 17, 132, 158, 18, 87, 12, 36, 139, 144, 156, 75, 4, 16, 147, 143, 157, 78, 8, 154, 51, 133 } } } } }, 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 { "44", "1 -0.38", "10 -0.66", "11 -0.57", "12 -0.55", "13 0.37", "14 0.37", "15 0.3", "16 0.3", "17 0.1", "18 -0.15", "19 0.1", "2 -0.19", "20 0.19", "21 0.5", "22 0.09", "23 -0.15", "24 0.47", "25 0.37", "26 -0.05", "27 0.03", "28 0.12", "3 -0.34", "30 0.71", "31 -0.15", "32 -0.15", "33 -0.14", "34 -0.15", "35 -0.15", "36 1.16", "4 -0.34", "45 0.15", "46 0.15", "49 0.15", "5 -0.34", "50 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.5", "6 -0.57", "7 -0.65", "8 -0.57", "9 -0.84" } }, { 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 { 82, 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 { "12", "1 1 acceptor", "1 11 cation", "1 12 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "3 7 8 30 anion", "6 11 19 22 24 26 27 rings", "6 17 18 19 20 22 23 rings", "6 28 31 32 33 34 35 rings", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }