PC-Compounds ::= { { id { id cid 56846682 }, 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 }, element { f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 18, 19, 39, 23, 40, 6, 8, 11, 12, 17, 7, 24, 25, 10, 26, 27, 9, 13, 12, 15, 14, 16, 28, 29, 30, 18, 17, 31, 19, 32, 20, 33, 21, 34, 35, 22, 23, 22, 36, 23, 37, 38 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, double, single, 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 }, conformers { { x { { -54624, 10, -4 }, { 45416, 10, -4 }, { 65797, 10, -4 }, { -6724, 10, -4 }, { -35721, 10, -4 }, { 5976, 10, -4 }, { 15924, 10, -4 }, { -16606, 10, -4 }, { -26305, 10, -4 }, { 29212, 10, -4 }, { -9207, 10, -4 }, { -35801, 10, -4 }, { -16501, 10, -4 }, { 31265, 10, -4 }, { -26685, 10, -4 }, { 39436, 10, -4 }, { -26195, 10, -4 }, { -45433, 10, -4 }, { 43542, 10, -4 }, { -36431, 10, -4 }, { 51713, 10, -4 }, { -45814, 10, -4 }, { 53766, 10, -4 }, { 10099, 10, -4 }, { 4577, 10, -4 }, { 1753, 10, -3 }, { 11838, 10, -4 }, { -17487, 10, -4 }, { -11752, 10, -4 }, { -426, 10, -4 }, { -9219, 10, -4 }, { 23273, 10, -4 }, { -19479, 10, -4 }, { 37944, 10, -4 }, { -26626, 10, -4 }, { -36694, 10, -4 }, { 59591, 10, -4 }, { -53453, 10, -4 }, { 37277, 10, -4 }, { 71629, 10, -4 } }, y { { 19507, 10, -4 }, { 27045, 10, -4 }, { 11446, 10, -4 }, { -17412, 10, -4 }, { 6394, 10, -4 }, { -11699, 10, -4 }, { -11975, 10, -4 }, { -9314, 10, -4 }, { -2584, 10, -4 }, { -5703, 10, -4 }, { -31486, 10, -4 }, { 5268, 10, -4 }, { -8178, 10, -4 }, { 7922, 10, -4 }, { -3534, 10, -4 }, { -13531, 10, -4 }, { -268, 10, -4 }, { 11952, 10, -4 }, { 13721, 10, -4 }, { 3257, 10, -4 }, { -7732, 10, -4 }, { 11009, 10, -4 }, { 5894, 10, -4 }, { -17157, 10, -4 }, { -1385, 10, -4 }, { -22318, 10, -4 }, { -6766, 10, -4 }, { -32899, 10, -4 }, { -36513, 10, -4 }, { -36554, 10, -4 }, { -13339, 10, -4 }, { 14014, 10, -4 }, { -9492, 10, -4 }, { -24152, 10, -4 }, { 974, 10, -4 }, { 2505, 10, -4 }, { -13945, 10, -4 }, { 16343, 10, -4 }, { 3083, 10, -3 }, { 4535, 10, -4 } }, z { { -2807, 10, -4 }, { -4031, 10, -4 }, { 6639, 10, -4 }, { 1293, 10, -4 }, { -17524, 10, -4 }, { 5231, 10, -4 }, { -6365, 10, -4 }, { -4792, 10, -4 }, { 2761, 10, -4 }, { -2917, 10, -4 }, { 3556, 10, -4 }, { -4107, 10, -4 }, { -18618, 10, -4 }, { -5085, 10, -4 }, { 16775, 10, -4 }, { 2447, 10, -4 }, { -24445, 10, -4 }, { 3398, 10, -4 }, { -1889, 10, -4 }, { 24032, 10, -4 }, { 5641, 10, -4 }, { 17333, 10, -4 }, { 3474, 10, -4 }, { 13816, 10, -4 }, { 8733, 10, -4 }, { -9686, 10, -4 }, { -15107, 10, -4 }, { 10579, 10, -4 }, { -5839, 10, -4 }, { 7699, 10, -4 }, { -24778, 10, -4 }, { -9241, 10, -4 }, { 2232, 10, -3 }, { 42, 10, -2 }, { -35216, 10, -4 }, { 3486, 10, -3 }, { 9818, 10, -4 }, { 22912, 10, -4 }, { -7775, 10, -4 }, { 10221, 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 "0363695A00000001" }, { 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 { 839502, 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 { 35557, 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 { "10319926 262 16515972466869170571", "10498660 4 15410899561241545026", "11370993 144 17894913979617386746", "11545043 162 16298379154940744064", "12236239 1 17917425389575152455", "12633257 1 18334848442541943022", "12788726 201 17632307731016145016", "13103583 49 13984657014905120174", "13544653 18 10231754504744357314", "13583140 156 16515669061989873854", "13675066 3 17313101947709528342", "13994607 96 17917160467676694475", "14251764 38 17059198423361284144", "15003188 33 15984837969282655028", "15163728 17 16198487333835861073", "15188451 53 15719687570674718203", "15342168 16 18412832373650852975", "15348495 7 17313109674276527472", "15463212 79 17418083300443913007", "15475509 35 11821861633114227933", "15484559 13 16393795542567235852", "15575132 122 17345199905002804961", "16988056 13 14461253227741576473", "17780758 139 14490182817486946788", "17857418 61 7997975656937252340", "17870717 6 13902189292072828725", "1813 80 11026090022995150163", "20511986 3 17917415515629844984", "20645477 56 18113335323546001918", "20871999 31 14979956956402196515", "21033648 144 18339912840296932884", "21033648 29 17895460484499994324", "21033650 10 15769514057411545970", "21315759 148 15646770081598480384", "21756936 100 18060143145469247443", "22122407 14 18339370639220203785", "22393880 68 15267335232738673574", "22849339 104 15410606025891283517", "23198884 109 16343987987497056337", "23366157 5 13626108592913506375", "23559900 14 16155119262041566995", "23596394 208 12823301178408787948", "27216 239 17894345588362401135", "2838139 119 17346600729327553800", "3004659 81 16127818440163833046", "34797466 226 14189283889829542594", "474 4 18272934881935351334", "5104073 3 18115579491756281378", "5283173 99 14476965545191558002", "57724786 102 18335427893770655172", "5924683 9 17531255014636881251", "602551 16 15285362825466628426", "6034566 193 18200883988146268508", "633830 44 18201728292717569967", "7970288 3 8430301433950443865" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44435, 10, -2 }, { 1363, 10, -2 }, { 218, 10, -2 }, { 18, 10, -1 }, { 13, 10, 0 }, { 45, 10, -2 }, { 24, 10, -2 }, { -89, 10, -1 }, { -253, 10, -2 }, { 7, 10, -1 }, { -14, 10, -2 }, { -293, 10, -2 }, { -1, 10, -1 }, { -72, 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 { 970759, 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 { 2422, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 60, 40, 84, 30, 35, 95, 75, 82, 48, 43, 100, 67, 83, 52, 47, 85, 78, 36, 58, 99, 57, 73, 7, 90, 89, 94, 55, 19, 50, 59, 62, 77, 80, 97, 31, 81, 32, 56, 54, 68, 91, 102, 4, 61, 12, 101, 86, 15, 64, 88, 63, 87, 49, 51, 76, 45, 33, 37, 96, 44, 71, 66, 38, 53, 34, 10, 69, 41, 25, 98, 74, 46, 72, 23, 27, 39, 79, 28, 65, 22, 20, 92, 21, 17, 42, 70, 9, 5, 3, 18, 93, 26, 11, 13, 16, 8, 6, 2, 29, 24, 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 { "32", "1 -0.19", "10 -0.14", "11 0.37", "12 0.31", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 0.19", "19 0.08", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "3 -0.53", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.84", "40 0.45", "5 -0.62", "6 0.37", "7 0.14", "8 0.1" } }, { 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 { 4, 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 { "7", "1 2 donor", "1 3 donor", "1 4 cation", "1 5 acceptor", "6 10 14 16 19 21 23 rings", "6 5 8 9 12 13 17 rings", "6 9 12 15 18 20 22 rings" } } }, count { heavy-atom 23, 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 18 } } }