PC-Compounds ::= { { id { id cid 52549365 }, 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 }, element { o, o, o, n, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 26, 29, 28, 30, 12, 16, 37, 6, 7, 19, 22, 8, 22, 10, 11, 12, 31, 11, 32, 33, 34, 35, 13, 36, 14, 15, 17, 38, 18, 39, 19, 20, 40, 20, 41, 42, 43, 21, 44, 45, 46, 23, 24, 25, 26, 47, 27, 48, 28, 28, 49, 50, 51, 52, 53, 54, 55 }, order { double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 9, bottom 13, below 36, parity clockwise, 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 }, conformers { { x { { 23729, 10, -4 }, { -35931, 10, -4 }, { -61143, 10, -4 }, { 30309, 10, -4 }, { -23, 10, -4 }, { -6023, 10, -4 }, { -7811, 10, -4 }, { -19811, 10, -4 }, { 50916, 10, -4 }, { 64577, 10, -4 }, { 62086, 10, -4 }, { 39775, 10, -4 }, { 33188, 10, -4 }, { 33183, 10, -4 }, { 27127, 10, -4 }, { 23021, 10, -4 }, { 2712, 10, -3 }, { 21061, 10, -4 }, { 13968, 10, -4 }, { 21059, 10, -4 }, { 14586, 10, -4 }, { -18409, 10, -4 }, { -2937, 10, -3 }, { -27363, 10, -4 }, { -42025, 10, -4 }, { -3801, 10, -3 }, { -52672, 10, -4 }, { -50666, 10, -4 }, { -22702, 10, -4 }, { -73745, 10, -4 }, { 47694, 10, -4 }, { 70409, 10, -4 }, { 662, 10, -2 }, { 6202, 10, -3 }, { 66267, 10, -4 }, { 43973, 10, -4 }, { 28693, 10, -4 }, { 37865, 10, -4 }, { 26933, 10, -4 }, { 27203, 10, -4 }, { 16357, 10, -4 }, { 16615, 10, -4 }, { 15275, 10, -4 }, { 21711, 10, -4 }, { 5877, 10, -4 }, { 1103, 10, -3 }, { -17392, 10, -4 }, { -43885, 10, -4 }, { -62214, 10, -4 }, { -19592, 10, -4 }, { -15561, 10, -4 }, { -22879, 10, -4 }, { -80912, 10, -4 }, { -73412, 10, -4 }, { -77441, 10, -4 } }, y { { 21107, 10, -4 }, { -23425, 10, -4 }, { -15547, 10, -4 }, { 13668, 10, -4 }, { 29107, 10, -4 }, { 17375, 10, -4 }, { 38763, 10, -4 }, { 33178, 10, -4 }, { 2346, 10, -4 }, { -1682, 10, -4 }, { 12367, 10, -4 }, { 3691, 10, -4 }, { -9692, 10, -4 }, { -15093, 10, -4 }, { -16623, 10, -4 }, { 21603, 10, -4 }, { -27427, 10, -4 }, { -28957, 10, -4 }, { 3122, 10, -3 }, { -34359, 10, -4 }, { -4755, 10, -3 }, { 20412, 10, -4 }, { 11151, 10, -4 }, { -1801, 10, -4 }, { 15102, 10, -4 }, { -10802, 10, -4 }, { 6101, 10, -4 }, { -6851, 10, -4 }, { -26665, 10, -4 }, { -10717, 10, -4 }, { -1122, 10, -4 }, { -8167, 10, -4 }, { -3262, 10, -4 }, { 20206, 10, -4 }, { 15332, 10, -4 }, { 7354, 10, -4 }, { 14508, 10, -4 }, { -9817, 10, -4 }, { -12551, 10, -4 }, { -31537, 10, -4 }, { -34258, 10, -4 }, { 414, 10, -2 }, { 30596, 10, -4 }, { -55651, 10, -4 }, { -48969, 10, -4 }, { -48301, 10, -4 }, { -4524, 10, -4 }, { 25129, 10, -4 }, { 986, 10, -3 }, { -20589, 10, -4 }, { -26186, 10, -4 }, { -37071, 10, -4 }, { -18935, 10, -4 }, { -8085, 10, -4 }, { -2494, 10, -4 } }, z { { -16012, 10, -4 }, { 989, 10, -3 }, { 1254, 10, -4 }, { 4986, 10, -4 }, { 1043, 10, -4 }, { 3504, 10, -4 }, { -4027, 10, -4 }, { -5036, 10, -4 }, { 10568, 10, -4 }, { 5844, 10, -4 }, { 10493, 10, -4 }, { 555, 10, -4 }, { -2043, 10, -4 }, { -14903, 10, -4 }, { 8435, 10, -4 }, { -3759, 10, -4 }, { -17286, 10, -4 }, { 6051, 10, -4 }, { 37, 10, -2 }, { -6809, 10, -4 }, { -9354, 10, -4 }, { -461, 10, -4 }, { -4, 10, -4 }, { 4769, 10, -4 }, { -434, 10, -3 }, { 5209, 10, -4 }, { -3904, 10, -4 }, { 871, 10, -4 }, { 14129, 10, -4 }, { -3362, 10, -4 }, { 20323, 10, -4 }, { 12267, 10, -4 }, { -4747, 10, -4 }, { 3019, 10, -4 }, { 20035, 10, -4 }, { -8913, 10, -4 }, { 14982, 10, -4 }, { -23169, 10, -4 }, { 18507, 10, -4 }, { -27346, 10, -4 }, { 1429, 10, -3 }, { 632, 10, -4 }, { 14552, 10, -4 }, { -7511, 10, -4 }, { -2863, 10, -4 }, { -19687, 10, -4 }, { 8049, 10, -4 }, { -8111, 10, -4 }, { -7433, 10, -4 }, { 22696, 10, -4 }, { 5834, 10, -4 }, { 17536, 10, -4 }, { -2349, 10, -4 }, { -1399, 10, -3 }, { 2858, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0321D6F500000001" }, { 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 { 85978, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40601, 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 { "108634 29 18334865982951354082", "10939801 23 18263919020755064976", "11421498 54 16845577474754793962", "11828532 37 17750804440120403739", "12202916 173 18334566988328504090", "12596602 18 15913041075264140595", "12838863 1 18335968840047774682", "13122387 1 18121784915385613478", "13150687 139 17972624310034212972", "13402501 40 18410008853486642530", "1361 2 18342174488486906623", "13911882 115 18273217461462052812", "14068700 686 18341325609617835200", "14117953 113 18412266167985893694", "14725015 67 18334565854503993515", "14863182 85 18411987940748107892", "15003188 105 18187925023884927370", "17492 89 18196088833175159911", "17909252 39 18057055605798305070", "19930381 70 18338518539140964363", "20028762 73 18272088335823878494", "20764821 26 18191600832895252279", "20775438 99 17616216244930384901", "21133410 32 16888141734425329986", "21197605 99 18341048639750029490", "21315759 227 18260829280514585149", "23559900 14 18410010992427783005", "23572383 38 18337386037341438661", "255183 313 17985799676359515874", "3004659 81 17895186744517017865", "4461854 278 18271815678062261038", "463206 1 18267866271155047983", "5309563 4 18412262852429415885", "59755656 215 18334855013446280138", "6433294 58 18410016567416658957", "6823239 73 18126851499959114078" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57487, 10, -2 }, { 1463, 10, -2 }, { 521, 10, -2 }, { 119, 10, -2 }, { 98, 10, -1 }, { 148, 10, -2 }, { -18, 10, -2 }, { 268, 10, -2 }, { 196, 10, -2 }, { -16, 10, -1 }, { -114, 10, -2 }, { -94, 10, -2 }, { 61, 10, -2 }, { 191, 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 { 1230186, 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 { 3214, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 91, 50, 73, 147, 14, 131, 176, 13, 74, 121, 108, 173, 119, 169, 82, 32, 107, 116, 155, 145, 5, 93, 48, 172, 59, 42, 100, 114, 33, 98, 18, 87, 89, 80, 25, 67, 143, 170, 133, 24, 117, 175, 35, 47, 43, 41, 31, 77, 81, 6, 140, 165, 162, 164, 160, 123, 112, 66, 166, 52, 70, 168, 63, 92, 16, 55, 103, 128, 102, 153, 8, 76, 142, 64, 148, 171, 111, 58, 17, 4, 38, 104, 174, 9, 178, 28, 129, 71, 134, 60, 57, 46, 12, 118, 144, 157, 15, 54, 132, 10, 135, 137, 20, 29, 2, 39, 36, 34, 3, 150, 21, 127, 126, 85, 40, 152, 49, 125, 167, 37, 61, 159, 161, 30, 136, 130, 75, 115, 27, 101, 149, 44, 122, 105, 11, 113, 51, 45, 72, 53, 86, 120, 62, 141, 139, 84, 96, 177, 180, 65, 26, 158, 22, 179, 56, 154, 138, 68, 19, 90, 99, 83, 95, 156, 151, 110, 69, 124, 97, 146, 7, 109, 79, 106, 23, 78, 163, 94, 88 } } } } }, 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 { "43", "1 -0.57", "10 -0.2", "11 -0.2", "12 0.54", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.57", "17 -0.15", "18 -0.15", "19 0.32", "2 -0.36", "20 -0.14", "21 0.14", "22 0.46", "23 0.05", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 0.08", "29 0.28", "3 -0.36", "30 0.28", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "37 0.37", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.58", "6 -0.71", "7 -0.42", "8 -0.23", "9 -0.19" } }, { 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 { 96, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 6 8 22 cation", "5 5 6 7 8 22 rings", "6 13 14 15 17 18 20 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }