PC-Compounds ::= { { id { id cid 69641232 }, 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 }, element { 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, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 30, 31, 12, 20, 14, 20, 14, 23, 46, 20, 22, 47, 7, 8, 15, 11, 32, 33, 12, 14, 10, 11, 18, 13, 34, 35, 36, 16, 19, 37, 38, 17, 39, 17, 40, 41, 42, 43, 44, 21, 45, 24, 25, 26, 27, 48, 49, 50, 51, 52, 53, 54, 55, 56, 28, 57, 29, 58, 30, 59, 30, 60, 61, 62, 63 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 18, right 11, rtop 7, rbottom 36, parity any, type planar } }, 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 }, conformers { { x { { 66176, 10, -4 }, { 5844, 10, -4 }, { 7374, 10, -4 }, { -11411, 10, -4 }, { 26461, 10, -4 }, { -27862, 10, -4 }, { -35742, 10, -4 }, { -13976, 10, -4 }, { -44427, 10, -4 }, { -45684, 10, -4 }, { -37751, 10, -4 }, { -7432, 10, -4 }, { -38885, 10, -4 }, { -5935, 10, -4 }, { -35329, 10, -4 }, { -15149, 10, -4 }, { -28962, 10, -4 }, { -50975, 10, -4 }, { -24423, 10, -4 }, { 12525, 10, -4 }, { -13636, 10, -4 }, { 36521, 10, -4 }, { -743, 10, -3 }, { 602, 10, -4 }, { -15247, 10, -4 }, { 49547, 10, -4 }, { 3346, 10, -3 }, { 59513, 10, -4 }, { 43426, 10, -4 }, { 56452, 10, -4 }, { 62353, 10, -4 }, { -31557, 10, -4 }, { -45739, 10, -4 }, { -56322, 10, -4 }, { -41476, 10, -4 }, { -33337, 10, -4 }, { -44052, 10, -4 }, { -40068, 10, -4 }, { -46079, 10, -4 }, { -10408, 10, -4 }, { -34715, 10, -4 }, { -45604, 10, -4 }, { -51445, 10, -4 }, { -61301, 10, -4 }, { -22669, 10, -4 }, { -15718, 10, -4 }, { 29903, 10, -4 }, { -8611, 10, -4 }, { -13632, 10, -4 }, { 3011, 10, -4 }, { 656, 10, -3 }, { 1299, 10, -4 }, { 5024, 10, -4 }, { -9682, 10, -4 }, { -25548, 10, -4 }, { -11204, 10, -4 }, { 52059, 10, -4 }, { 23574, 10, -4 }, { 69642, 10, -4 }, { 40383, 10, -4 }, { 58944, 10, -4 }, { 54993, 10, -4 }, { 71307, 10, -4 } }, y { { 17237, 10, -4 }, { -31428, 10, -4 }, { -9305, 10, -4 }, { 1882, 10, -4 }, { -20336, 10, -4 }, { -20736, 10, -4 }, { -9473, 10, -4 }, { -20545, 10, -4 }, { 13497, 10, -4 }, { 24815, 10, -4 }, { 2, 10, -1 }, { -31502, 10, -4 }, { 37816, 10, -4 }, { -9712, 10, -4 }, { -31891, 10, -4 }, { -42535, 10, -4 }, { -42801, 10, -4 }, { 15955, 10, -4 }, { 35825, 10, -4 }, { -20335, 10, -4 }, { 36906, 10, -4 }, { -10822, 10, -4 }, { 6605, 10, -4 }, { 34771, 10, -4 }, { 40672, 10, -4 }, { -15, 10, -1 }, { 2785, 10, -4 }, { -5572, 10, -4 }, { 12214, 10, -4 }, { 8036, 10, -4 }, { 30979, 10, -4 }, { -6523, 10, -4 }, { -13247, 10, -4 }, { 26766, 10, -4 }, { 2173, 10, -3 }, { 87, 10, -3 }, { 4193, 10, -3 }, { 45455, 10, -4 }, { -32333, 10, -4 }, { -51203, 10, -4 }, { -51548, 10, -4 }, { 23692, 10, -4 }, { 7088, 10, -4 }, { 19306, 10, -4 }, { 33149, 10, -4 }, { 8446, 10, -4 }, { -29403, 10, -4 }, { -1194, 10, -4 }, { 15117, 10, -4 }, { 9891, 10, -4 }, { 43754, 10, -4 }, { 32524, 10, -4 }, { 26393, 10, -4 }, { 33636, 10, -4 }, { 40525, 10, -4 }, { 50702, 10, -4 }, { -25574, 10, -4 }, { 649, 10, -3 }, { -8885, 10, -4 }, { 22618, 10, -4 }, { 33937, 10, -4 }, { 33322, 10, -4 }, { 36885, 10, -4 } }, z { { 4605, 10, -4 }, { -6897, 10, -4 }, { 253, 10, -3 }, { 10456, 10, -4 }, { -5404, 10, -4 }, { 3279, 10, -4 }, { 9489, 10, -4 }, { 1096, 10, -4 }, { 2199, 10, -4 }, { -7784, 10, -4 }, { -12, 10, -4 }, { -4765, 10, -4 }, { -3291, 10, -4 }, { 4523, 10, -4 }, { -382, 10, -4 }, { -8331, 10, -4 }, { -6193, 10, -4 }, { 15549, 10, -4 }, { 314, 10, -4 }, { -3135, 10, -4 }, { -7669, 10, -4 }, { -2882, 10, -4 }, { 23341, 10, -4 }, { -3386, 10, -4 }, { -22158, 10, -4 }, { -158, 10, -4 }, { -3094, 10, -4 }, { 2357, 10, -4 }, { -578, 10, -4 }, { 2148, 10, -4 }, { 4233, 10, -4 }, { 19154, 10, -4 }, { 1209, 10, -3 }, { -962, 10, -3 }, { -17442, 10, -4 }, { -992, 10, -3 }, { 5472, 10, -4 }, { -1105, 10, -3 }, { 1139, 10, -4 }, { -12897, 10, -4 }, { -909, 10, -3 }, { 21121, 10, -4 }, { 21927, 10, -4 }, { 14082, 10, -4 }, { 10723, 10, -4 }, { 4075, 10, -4 }, { -8421, 10, -4 }, { 30932, 10, -4 }, { 26298, 10, -4 }, { 23282, 10, -4 }, { -5292, 10, -4 }, { 7304, 10, -4 }, { -8871, 10, -4 }, { -28453, 10, -4 }, { -25775, 10, -4 }, { -23884, 10, -4 }, { 46, 10, -4 }, { -5596, 10, -4 }, { 4477, 10, -4 }, { -991, 10, -4 }, { -5747, 10, -4 }, { 11999, 10, -4 }, { 6431, 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 "0426A41000000001" }, { 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 { 1214708, 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 { 50798, 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 { "10675989 125 17692534408098111329", "10864689 126 17977105661124263100", "11582403 64 17608094165273023771", "11621639 148 18336556014571073017", "12107183 9 18192139413980268202", "13402501 40 18338235951261549225", "13561361 72 18336257986326608136", "14790565 3 18126011468432516001", "15320467 1 18411136922632271772", "15400415 2 18194680354659903348", "15419008 145 18264472032301674736", "16067690 210 17967808340912362416", "18393751 57 18337685109680337251", "19246450 95 17684341994452463906", "19309040 13 16557647230480032417", "19611394 137 18042702761593252947", "20101258 96 18118979228400636539", "20715895 44 18267866073243505178", "21033648 144 18343306955118747902", "21133410 38 17912647900543387561", "21716022 299 15041567308622608302", "21859007 373 18120091681107688670", "23559900 14 17988090980850905830", "25019877 29 17988934362277480647", "2838139 119 18338231557694271142", "474144 1 17533526609480061005", "5047190 48 18410300198308937420", "653340 110 18410568527002931276", "6700243 42 17696790943805402982", "7399639 24 18047769104909521075", "7808743 9 18411696590992756722" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61217, 10, -2 }, { 1294, 10, -2 }, { 667, 10, -2 }, { 124, 10, -2 }, { 2157, 10, -2 }, { 58, 10, -2 }, { 19, 10, -2 }, { 784, 10, -2 }, { 214, 10, -2 }, { -631, 10, -2 }, { -288, 10, -2 }, { -1, 10, 0 }, { 77, 10, -2 }, { 78, 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 { 1293809, 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 { 3412, 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 { 1, 63, 139, 77, 133, 135, 162, 83, 149, 64, 52, 92, 100, 116, 72, 71, 44, 138, 103, 82, 112, 33, 120, 153, 144, 130, 53, 163, 171, 17, 145, 136, 9, 159, 66, 78, 123, 121, 70, 88, 41, 155, 146, 114, 67, 143, 40, 31, 125, 11, 166, 109, 7, 113, 24, 80, 154, 102, 151, 61, 50, 117, 51, 108, 158, 148, 173, 54, 42, 124, 127, 97, 169, 165, 76, 132, 79, 62, 141, 137, 126, 60, 19, 91, 2, 5, 168, 58, 21, 73, 35, 161, 26, 170, 95, 74, 150, 84, 128, 28, 59, 131, 65, 32, 45, 57, 55, 86, 49, 48, 160, 15, 89, 167, 38, 122, 13, 99, 129, 156, 4, 90, 140, 56, 111, 119, 30, 36, 94, 16, 20, 37, 93, 25, 107, 147, 106, 18, 172, 104, 43, 23, 12, 47, 68, 39, 3, 101, 8, 118, 85, 27, 87, 157, 22, 75, 115, 6, 134, 164, 69, 34, 81, 96, 110, 14, 29, 105, 10, 46, 98, 142, 152 } } } } }, 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 { "41", "1 -0.36", "10 0.14", "11 -0.29", "12 0.31", "13 0.14", "14 0.41", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.29", "2 -0.62", "20 0.72", "21 -0.28", "22 0.1", "23 0.37", "24 0.14", "25 0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.62", "30 0.08", "31 0.28", "36 0.15", "39 0.15", "4 -0.87", "40 0.15", "41 0.15", "45 0.15", "46 0.4", "47 0.4", "5 -0.6", "57 0.15", "58 0.15", "59 0.15", "6 -0.14", "60 0.15", "7 0.28", "9 -0.28" } }, { 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 4 donor", "1 5 donor", "3 21 24 25 hydrophobe", "4 2 3 5 20 cation", "4 9 10 13 19 hydrophobe", "6 2 3 8 12 14 20 rings", "6 22 26 27 28 29 30 rings", "6 6 8 12 15 16 17 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 39 } } }