PC-Compounds ::= { { id { id cid 60167817 }, 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 }, element { f, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30 }, aid2 { 31, 14, 15, 44, 12, 14, 12, 20, 29, 31, 7, 9, 10, 32, 8, 11, 12, 13, 33, 34, 35, 36, 37, 38, 16, 39, 18, 40, 19, 17, 41, 42, 18, 43, 21, 22, 45, 20, 26, 46, 24, 47, 25, 48, 24, 25, 27, 49, 50, 51, 52, 53, 28, 29, 30, 54, 55, 31, 56 }, order { single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, 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 }, conformers { { x { { -7447, 10, -3 }, { 18432, 10, -4 }, { 23759, 10, -4 }, { 4295, 10, -3 }, { -61913, 10, -4 }, { 1487, 10, -3 }, { 21119, 10, -4 }, { 29376, 10, -4 }, { -504, 10, -4 }, { 19573, 10, -4 }, { 18539, 10, -4 }, { 32183, 10, -4 }, { 35052, 10, -4 }, { 26683, 10, -4 }, { 9643, 10, -4 }, { 24217, 10, -4 }, { -3085, 10, -4 }, { 32473, 10, -4 }, { 37415, 10, -4 }, { 45284, 10, -4 }, { -6845, 10, -4 }, { -11228, 10, -4 }, { -26891, 10, -4 }, { -18748, 10, -4 }, { -23131, 10, -4 }, { 40593, 10, -4 }, { -39242, 10, -4 }, { -40581, 10, -4 }, { -50106, 10, -4 }, { -52574, 10, -4 }, { -62842, 10, -4 }, { 17678, 10, -4 }, { -4616, 10, -4 }, { -3995, 10, -4 }, { -4746, 10, -4 }, { 16323, 10, -4 }, { 15541, 10, -4 }, { 30504, 10, -4 }, { 12146, 10, -4 }, { 41508, 10, -4 }, { 14765, 10, -4 }, { 725, 10, -3 }, { 22209, 10, -4 }, { 1727, 10, -3 }, { 36891, 10, -4 }, { 5397, 10, -3 }, { -62, 10, -3 }, { -8428, 10, -4 }, { -2141, 10, -3 }, { -29034, 10, -4 }, { 328, 10, -2 }, { 50087, 10, -4 }, { 41554, 10, -4 }, { -3246, 10, -3 }, { -50057, 10, -4 }, { -53824, 10, -4 } }, y { { 1463, 10, -3 }, { -31032, 10, -4 }, { -8228, 10, -4 }, { 81, 10, -4 }, { -4643, 10, -4 }, { 1925, 10, -3 }, { 23408, 10, -4 }, { 14785, 10, -4 }, { 19186, 10, -4 }, { 27911, 10, -4 }, { 36244, 10, -4 }, { 1484, 10, -4 }, { 18997, 10, -4 }, { -20564, 10, -4 }, { -30607, 10, -4 }, { 40457, 10, -4 }, { -23558, 10, -4 }, { 31833, 10, -4 }, { -23328, 10, -4 }, { -12508, 10, -4 }, { -12237, 10, -4 }, { -28284, 10, -4 }, { -10368, 10, -4 }, { -5643, 10, -4 }, { -2169, 10, -3 }, { -3693, 10, -3 }, { -3529, 10, -4 }, { 10162, 10, -4 }, { -10415, 10, -4 }, { 16459, 10, -4 }, { 8679, 10, -4 }, { 9, 10, -1 }, { 29228, 10, -4 }, { 12884, 10, -4 }, { 15202, 10, -4 }, { 38325, 10, -4 }, { 2405, 10, -3 }, { 27854, 10, -4 }, { 43156, 10, -4 }, { 12403, 10, -4 }, { -26095, 10, -4 }, { -4088, 10, -3 }, { 5045, 10, -3 }, { -38752, 10, -4 }, { 35114, 10, -4 }, { -13561, 10, -4 }, { -8465, 10, -4 }, { -3709, 10, -3 }, { 2976, 10, -4 }, { -25564, 10, -4 }, { -40383, 10, -4 }, { -37072, 10, -4 }, { -44047, 10, -4 }, { 16338, 10, -4 }, { -21144, 10, -4 }, { 2713, 10, -3 } }, z { { -7712, 10, -4 }, { 2665, 10, -4 }, { 3562, 10, -4 }, { -8412, 10, -4 }, { -6744, 10, -4 }, { -15851, 10, -4 }, { -292, 10, -3 }, { 4292, 10, -4 }, { -15169, 10, -4 }, { -27672, 10, -4 }, { 1892, 10, -4 }, { -447, 10, -4 }, { 16318, 10, -4 }, { -1058, 10, -4 }, { 14152, 10, -4 }, { 13917, 10, -4 }, { 10881, 10, -4 }, { 21129, 10, -4 }, { -928, 10, -3 }, { -12665, 10, -4 }, { 18111, 10, -4 }, { 589, 10, -4 }, { 4757, 10, -4 }, { 15049, 10, -4 }, { -2472, 10, -4 }, { -14358, 10, -4 }, { 1583, 10, -4 }, { 3607, 10, -4 }, { -357, 10, -3 }, { 464, 10, -4 }, { -4639, 10, -4 }, { -18484, 10, -4 }, { -13694, 10, -4 }, { -6919, 10, -4 }, { -2445, 10, -3 }, { -26707, 10, -4 }, { -37099, 10, -4 }, { -28428, 10, -4 }, { -3528, 10, -4 }, { 22073, 10, -4 }, { 22742, 10, -4 }, { 17166, 10, -4 }, { 17666, 10, -4 }, { -3804, 10, -4 }, { 30492, 10, -4 }, { -19088, 10, -4 }, { 26182, 10, -4 }, { -5134, 10, -4 }, { 21106, 10, -4 }, { -10731, 10, -4 }, { -2123, 10, -3 }, { -19825, 10, -4 }, { -6092, 10, -4 }, { 7341, 10, -4 }, { -5213, 10, -4 }, { 1901, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0396168900000008" }, { 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 { 1058443, 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 { 45814, 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 { "10256941 240 17050475056804079784", "10439779 11 18410565176558701554", "10673678 19 18343018892321419163", "10675989 125 18341893030421248393", "10764073 3 18265875013344104152", "11370993 70 18124871528187678176", "11582403 64 16555373698585711056", "11966995 178 18337106758348965845", "12166972 35 17917431978165910123", "12633257 1 17024293331030029220", "12788726 201 18121517760874872874", "12925494 130 18335983070244902697", "13402501 40 18260550000361127630", "13533116 47 18342458149501386957", "13965767 371 18043789074153076792", "14068700 675 17774160072458405930", "14468879 13 18046066222742398203", "14681490 219 18266182725231124588", "15001296 14 18334285492710276313", "15210252 30 17749688311184375494", "15420108 30 17983837146693381322", "16988056 13 18413108351349213684", "17093844 170 18334016120740194764", "20567600 299 18342181111098980458", "20715895 44 18339911710250789113", "20775438 99 18127952286950090903", "21133410 127 17900260011806982637", "21133410 230 18194383521860123026", "21475661 188 17894914053096125851", "21860390 5 18341338824888833510", "21987440 362 17974579297247606628", "23559900 14 18343020016552928313", "376196 1 18124587841540310458", "4066623 53 18192998110985997774", "437815 12 18129109922506894646", "44317340 157 18343586265938285035", "474 4 18113619014836477043", "508180 173 18267031565356014834", "508706 21 17749103366861842701", "513532 50 18412536605265743482", "53794403 172 17969513773773029925", "550186 83 16732976539882399316", "6443956 14 18410862044751090884", "77296 10 18271524303776251143", "9981440 41 17766552835195575434" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61077, 10, -2 }, { 1234, 10, -2 }, { 52, 10, -1 }, { 186, 10, -2 }, { 2405, 10, -2 }, { 59, 10, -2 }, { 2, 10, -1 }, { 27, 10, -1 }, { 331, 10, -2 }, { -635, 10, -2 }, { -38, 10, -2 }, { -177, 10, -2 }, { 106, 10, -2 }, { 233, 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 { 1338596, 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 { 3331, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 8, 11, 6, 61, 50, 41, 125, 40, 63, 26, 113, 46, 58, 59, 114, 64, 124, 55, 67, 25, 68, 32, 10, 65, 51, 116, 18, 106, 76, 60, 100, 62, 45, 74, 72, 70, 52, 12, 108, 105, 109, 24, 91, 96, 104, 92, 93, 4, 126, 29, 73, 20, 112, 43, 123, 120, 19, 71, 22, 54, 83, 95, 35, 122, 31, 15, 21, 117, 79, 56, 84, 30, 69, 82, 99, 78, 107, 88, 101, 57, 34, 53, 98, 90, 77, 33, 38, 111, 5, 1, 80, 119, 66, 97, 81, 115, 118, 7, 17, 49, 48, 75, 121, 86, 94, 36, 13, 3, 110, 44, 9, 39, 85, 2, 102, 47, 28, 89, 37, 42, 27, 23, 103, 16, 87, 14 } } } } }, 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 { "39", "1 -0.19", "11 -0.15", "12 0.62", "13 -0.15", "14 0.41", "15 0.51", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.14", "2 -0.87", "20 0.16", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "28 -0.15", "29 0.16", "3 -0.62", "30 -0.15", "31 0.5", "39 0.15", "4 -0.62", "40 0.15", "43 0.15", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "6 0.14", "7 -0.14" } }, { 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 { 6, 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 { "9", "1 2 donor", "1 5 acceptor", "3 2 3 14 cation", "3 3 4 12 cation", "3 6 9 10 hydrophobe", "6 17 21 22 23 24 25 rings", "6 3 4 12 14 19 20 rings", "6 5 27 28 29 30 31 rings", "6 7 8 11 13 16 18 rings" } } }, count { heavy-atom 31, 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 3 } } }