PC-Compounds ::= { { id { id cid 67694204 }, 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 }, element { s, o, o, o, o, o, 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, 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, 2, 3, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 27, 33, 10, 15, 16, 24, 12, 13, 27, 33, 10, 11, 13, 18, 33, 48, 12, 34, 16, 35, 36, 17, 14, 15, 22, 23, 37, 38, 20, 39, 40, 19, 27, 41, 21, 42, 43, 32, 44, 45, 25, 26, 30, 46, 31, 47, 28, 29, 28, 49, 29, 50, 51, 52, 31, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 8, bottom 12, below 34, parity any, type tetrahedral }, tetrahedral { center 18, above 9, top 19, bottom 27, below 41, 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 }, conformers { { x { { -75984, 10, -4 }, { 25943, 10, -4 }, { 5265, 10, -4 }, { 52611, 10, -4 }, { 23964, 10, -4 }, { -75039, 10, -4 }, { -59562, 10, -4 }, { 2648, 10, -3 }, { -50675, 10, -4 }, { 30567, 10, -4 }, { 24986, 10, -4 }, { 45542, 10, -4 }, { 25711, 10, -4 }, { 26841, 10, -4 }, { 26669, 10, -4 }, { 10432, 10, -4 }, { 51231, 10, -4 }, { -53751, 10, -4 }, { -49909, 10, -4 }, { 66488, 10, -4 }, { -35352, 10, -4 }, { 27501, 10, -4 }, { 2692, 10, -3 }, { -8117, 10, -4 }, { -30637, 10, -4 }, { -26448, 10, -4 }, { -68612, 10, -4 }, { -1702, 10, -3 }, { -1283, 10, -3 }, { 27941, 10, -4 }, { 27612, 10, -4 }, { 71934, 10, -4 }, { -607, 10, -2 }, { 26238, 10, -4 }, { 30922, 10, -4 }, { 29022, 10, -4 }, { 9682, 10, -4 }, { 4971, 10, -4 }, { 4738, 10, -3 }, { 4754, 10, -3 }, { -4865, 10, -3 }, { -52828, 10, -4 }, { -55555, 10, -4 }, { 70187, 10, -4 }, { 70365, 10, -4 }, { 27617, 10, -4 }, { 2666, 10, -3 }, { -41073, 10, -4 }, { -3748, 10, -3 }, { -29983, 10, -4 }, { -13805, 10, -4 }, { -5934, 10, -4 }, { 28456, 10, -4 }, { 27883, 10, -4 }, { 68704, 10, -4 }, { 82877, 10, -4 }, { 68509, 10, -4 } }, y { { -13825, 10, -4 }, { -6585, 10, -4 }, { 24347, 10, -4 }, { 1839, 10, -4 }, { -4696, 10, -4 }, { 5888, 10, -4 }, { -27431, 10, -4 }, { 6345, 10, -4 }, { -10407, 10, -4 }, { 5231, 10, -4 }, { 19728, 10, -4 }, { 6154, 10, -4 }, { -4848, 10, -4 }, { -17742, 10, -4 }, { -17929, 10, -4 }, { 24018, 10, -4 }, { 12689, 10, -4 }, { -134, 10, -4 }, { 13724, 10, -4 }, { 12884, 10, -4 }, { 16532, 10, -4 }, { -29734, 10, -4 }, { -301, 10, -2 }, { 21778, 10, -4 }, { 22475, 10, -4 }, { 13211, 10, -4 }, { -1192, 10, -4 }, { 25098, 10, -4 }, { 15835, 10, -4 }, { -4188, 10, -3 }, { -42067, 10, -4 }, { 1917, 10, -3 }, { -18377, 10, -4 }, { 13689, 10, -4 }, { 26728, 10, -4 }, { 19804, 10, -4 }, { 34034, 10, -4 }, { 16893, 10, -4 }, { 22934, 10, -4 }, { 7125, 10, -4 }, { -2752, 10, -4 }, { 14937, 10, -4 }, { 21456, 10, -4 }, { 1847, 10, -3 }, { 2668, 10, -4 }, { -29829, 10, -4 }, { -30334, 10, -4 }, { -1202, 10, -3 }, { 25143, 10, -4 }, { 8594, 10, -4 }, { 29989, 10, -4 }, { 13221, 10, -4 }, { -51213, 10, -4 }, { -51539, 10, -4 }, { 13573, 10, -4 }, { 19216, 10, -4 }, { 29515, 10, -4 } }, z { { -5819, 10, -4 }, { -10526, 10, -4 }, { 2543, 10, -4 }, { 4282, 10, -4 }, { 30215, 10, -4 }, { 11487, 10, -4 }, { -21128, 10, -4 }, { 986, 10, -3 }, { -8072, 10, -4 }, { -4078, 10, -4 }, { 15411, 10, -4 }, { -4813, 10, -4 }, { 18071, 10, -4 }, { 10985, 10, -4 }, { -295, 10, -3 }, { 15784, 10, -4 }, { -17283, 10, -4 }, { 1604, 10, -4 }, { -3519, 10, -4 }, { -1734, 10, -3 }, { -1918, 10, -4 }, { 18149, 10, -4 }, { -9777, 10, -4 }, { 1071, 10, -4 }, { 9788, 10, -4 }, { -12128, 10, -4 }, { 3866, 10, -4 }, { 11283, 10, -4 }, { -10635, 10, -4 }, { 11293, 10, -4 }, { -2648, 10, -4 }, { -30061, 10, -4 }, { -12996, 10, -4 }, { -9523, 10, -4 }, { 9422, 10, -4 }, { 25599, 10, -4 }, { 20166, 10, -4 }, { 22105, 10, -4 }, { -17794, 10, -4 }, { -25971, 10, -4 }, { 10943, 10, -4 }, { -14042, 10, -4 }, { 1867, 10, -4 }, { -8659, 10, -4 }, { -16418, 10, -4 }, { 29013, 10, -4 }, { -20639, 10, -4 }, { -10947, 10, -4 }, { 178, 10, -2 }, { -21309, 10, -4 }, { 2043, 10, -3 }, { -18615, 10, -4 }, { 16827, 10, -4 }, { -7957, 10, -4 }, { -38897, 10, -4 }, { -29884, 10, -4 }, { -31101, 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 "0408EE7C00000001" }, { 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 { 791187, 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 { 5078, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10763959 59 8214145200186967304", "10928967 22 17916568874285760975", "11315621 136 18265616477207446214", "11421498 54 18339365163316268372", "11443803 9 18188207715376346384", "11456790 92 11599736073070792127", "117089 54 17986962847144195407", "12107183 9 18131078100625404745", "12633046 712 18196075656616844805", "13150687 139 17968674804163325516", "15537594 2 18413669111021937623", "20715895 44 10881398729696842149", "21344244 246 18193004725758106742", "25222932 49 18271799133694483494", "25269216 80 17458341975484034469", "354706 35 18186524332107734499", "404807 78 17970074545893468347", "4435113 14 18188503402178638307", "44880168 125 16128656327584210461", "50080093 196 17838018806174138439", "5776283 40 18127419062939877332", "7970288 3 17764585421903737387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6378, 10, -1 }, { 19, 10, 0 }, { 444, 10, -2 }, { 223, 10, -2 }, { 2475, 10, -2 }, { 462, 10, -2 }, { -2, 10, -2 }, { 151, 10, -2 }, { -1033, 10, -2 }, { -349, 10, -2 }, { 34, 10, -2 }, { -292, 10, -2 }, { -22, 10, -2 }, { -444, 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 { 1358536, 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 { 3545, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 144, 45, 201, 106, 94, 60, 17, 184, 111, 185, 63, 83, 102, 93, 221, 212, 74, 31, 217, 78, 54, 156, 140, 98, 136, 166, 154, 59, 171, 129, 134, 149, 25, 127, 12, 183, 4, 28, 141, 192, 197, 180, 27, 24, 169, 46, 216, 146, 151, 118, 143, 207, 215, 137, 139, 163, 179, 153, 114, 194, 52, 165, 16, 198, 120, 125, 223, 133, 97, 72, 79, 3, 84, 213, 64, 112, 107, 206, 170, 132, 214, 148, 85, 145, 126, 218, 75, 130, 10, 224, 33, 181, 191, 113, 57, 11, 147, 43, 124, 68, 67, 164, 30, 138, 158, 50, 182, 53, 220, 190, 160, 26, 105, 55, 89, 92, 21, 108, 196, 175, 208, 199, 211, 189, 2, 187, 66, 18, 100, 178, 174, 101, 150, 40, 96, 80, 176, 117, 122, 135, 157, 172, 119, 195, 123, 168, 99, 29, 87, 49, 167, 202, 70, 58, 173, 203, 177, 109, 37, 200, 13, 62, 34, 193, 209, 142, 128, 110, 76, 222, 115, 5, 88, 188, 116, 23, 186, 47, 162, 155, 81, 219, 65, 77, 161, 152, 205, 69, 90, 14, 159, 44, 42, 48, 61, 204, 51, 15, 19, 39, 20, 32, 91, 103, 8, 104, 121, 6, 41, 210, 95, 86, 56, 22, 131, 71, 38, 35, 7, 82, 36, 9, 73 } } } } }, 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 { "40", "1 -0.28", "10 0.64", "11 0.3", "12 0.45", "13 0.54", "14 0.09", "15 0.08", "16 0.28", "17 0.06", "18 0.36", "19 0.14", "2 -0.36", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.65", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "33 0.77", "4 -0.57", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 -0.57", "8 -0.66", "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 { 102, 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 3 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 9 donor", "5 1 9 18 27 33 rings", "6 14 15 22 23 30 31 rings", "6 2 8 10 13 14 15 rings", "6 21 24 25 26 28 29 rings" } } }, count { heavy-atom 33, 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 12 } } }