PC-Compounds ::= { { id { id cid 56840769 }, 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 }, element { 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 18, 24, 20, 25, 5, 7, 10, 12, 13, 6, 26, 27, 9, 28, 29, 8, 11, 12, 15, 14, 16, 30, 31, 32, 13, 33, 17, 23, 18, 34, 21, 35, 19, 36, 22, 37, 20, 20, 38, 22, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -41521, 10, -4 }, { -61219, 10, -4 }, { 13426, 10, -4 }, { 41501, 10, -4 }, { 148, 10, -4 }, { -9128, 10, -4 }, { 22986, 10, -4 }, { 3173, 10, -3 }, { -23008, 10, -4 }, { 16827, 10, -4 }, { 23526, 10, -4 }, { 40954, 10, -4 }, { 32887, 10, -4 }, { -25952, 10, -4 }, { 31435, 10, -4 }, { -32891, 10, -4 }, { 49638, 10, -4 }, { -38778, 10, -4 }, { -45717, 10, -4 }, { -4866, 10, -3 }, { 40236, 10, -4 }, { 49348, 10, -4 }, { 33828, 10, -4 }, { -30859, 10, -4 }, { -70736, 10, -4 }, { -4004, 10, -4 }, { 59, 10, -3 }, { -979, 10, -3 }, { -498, 10, -3 }, { 24807, 10, -4 }, { 20231, 10, -4 }, { 824, 10, -3 }, { 16937, 10, -4 }, { -17857, 10, -4 }, { 24418, 10, -4 }, { -30697, 10, -4 }, { 5687, 10, -3 }, { -5288, 10, -3 }, { 39978, 10, -4 }, { 56251, 10, -4 }, { 36254, 10, -4 }, { 41655, 10, -4 }, { 24345, 10, -4 }, { -34813, 10, -4 }, { -22624, 10, -4 }, { -27517, 10, -4 }, { -80157, 10, -4 }, { -727, 10, -2 }, { -67812, 10, -4 } }, y { { -21147, 10, -4 }, { -1803, 10, -4 }, { 15508, 10, -4 }, { -15569, 10, -4 }, { 13845, 10, -4 }, { 7041, 10, -4 }, { 5139, 10, -4 }, { 4381, 10, -4 }, { 465, 10, -3 }, { 27824, 10, -4 }, { -4411, 10, -4 }, { -6285, 10, -4 }, { -14475, 10, -4 }, { -7269, 10, -4 }, { 13894, 10, -4 }, { 14363, 10, -4 }, { -7035, 10, -4 }, { -9475, 10, -4 }, { 12156, 10, -4 }, { 238, 10, -4 }, { 12902, 10, -4 }, { 2423, 10, -4 }, { -24969, 10, -4 }, { -30544, 10, -4 }, { 8622, 10, -4 }, { 23579, 10, -4 }, { 797, 10, -3 }, { 13067, 10, -4 }, { -2586, 10, -4 }, { 3312, 10, -3 }, { 25787, 10, -4 }, { 34587, 10, -4 }, { -3972, 10, -4 }, { -14427, 10, -4 }, { 22195, 10, -4 }, { 23693, 10, -4 }, { -15149, 10, -4 }, { 20139, 10, -4 }, { 20266, 10, -4 }, { 157, 10, -3 }, { -20435, 10, -4 }, { -32252, 10, -4 }, { -30369, 10, -4 }, { -39221, 10, -4 }, { -26558, 10, -4 }, { -34143, 10, -4 }, { 5316, 10, -4 }, { 10251, 10, -4 }, { 17831, 10, -4 } }, z { { 10796, 10, -4 }, { 7591, 10, -4 }, { -8188, 10, -4 }, { -5426, 10, -4 }, { -2681, 10, -4 }, { -12738, 10, -4 }, { -7009, 10, -4 }, { 3916, 10, -4 }, { -7315, 10, -4 }, { -14978, 10, -4 }, { -17058, 10, -4 }, { 4311, 10, -4 }, { -15798, 10, -4 }, { -694, 10, -4 }, { 14254, 10, -4 }, { -8916, 10, -4 }, { 15166, 10, -4 }, { 4327, 10, -4 }, { -3896, 10, -4 }, { 2726, 10, -4 }, { 24992, 10, -4 }, { 25445, 10, -4 }, { -26366, 10, -4 }, { 12004, 10, -4 }, { 5535, 10, -4 }, { 234, 10, -4 }, { 6588, 10, -4 }, { -21895, 10, -4 }, { -15956, 10, -4 }, { -9672, 10, -4 }, { -25188, 10, -4 }, { -15685, 10, -4 }, { -25669, 10, -4 }, { 275, 10, -4 }, { 14213, 10, -4 }, { -14041, 10, -4 }, { 15756, 10, -4 }, { -5502, 10, -4 }, { 32965, 10, -4 }, { 33786, 10, -4 }, { -3603, 10, -3 }, { -23996, 10, -4 }, { -27224, 10, -4 }, { 17389, 10, -4 }, { 18028, 10, -4 }, { 2214, 10, -4 }, { 10032, 10, -4 }, { -5117, 10, -4 }, { 10694, 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 "0363524100000001" }, { 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 { 1110672, 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 { 35558, 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 { "10794284 68 17540539450410396048", "10928967 22 17022623108717345883", "11112241 14 17632002148276984819", "114674 6 18201162036103801574", "12596602 18 15841544206534579879", "12633257 1 18187087273686783919", "13533116 47 17703516497639543367", "13583140 156 16845000333907679159", "13675066 3 18272086089250150981", "14528608 73 8502370014867635949", "14863182 85 17604141533278940546", "15142526 21 16054597738880116034", "15537594 2 16805327703656344115", "1813 80 16732703861293824213", "19377110 9 15913034470015981077", "1979834 28 18202848755337688566", "20511986 3 15051434012405670305", "20626108 58 16877653561678595308", "21033648 29 18059563655449127817", "21315763 191 15791733001507805049", "21859007 373 18195236729545506245", "22122407 14 16630813231302361011", "23522609 53 16010181686976726653", "23559900 14 18338813272322580557", "3004659 81 17822020791207452988", "338550 245 17095517353520520610", "351380 3 16515397447925804793", "38570 142 16127809824760091312", "463206 1 17240477009597254266", "474 4 14764634131046770829", "497634 4 12685093666688728703", "508706 21 18334861645008452823", "5104073 3 18188781672993363649", "5281201 14 12324236148674281574", "5924683 9 18128526249542199591", "6823239 73 18337126626102455190", "7471813 234 15502650452515806860", "8988823 20 17203609259436420997", "960060 61 15068627084239951757", "9841814 1 17967533497534065276" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49279, 10, -2 }, { 1456, 10, -2 }, { 252, 10, -2 }, { 225, 10, -2 }, { 1642, 10, -2 }, { 12, 10, -1 }, { 31, 10, -2 }, { 7, 10, -1 }, { 696, 10, -2 }, { -8, 10, -1 }, { -5, 10, -1 }, { -321, 10, -2 }, { 23, 10, -2 }, { 323, 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 { 1058864, 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 { 2729, 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 { 1, 54, 69, 60, 53, 63, 92, 71, 41, 40, 37, 91, 44, 77, 78, 56, 59, 66, 29, 3, 61, 15, 87, 74, 97, 68, 96, 42, 17, 75, 80, 22, 64, 36, 85, 35, 65, 57, 6, 51, 11, 83, 43, 27, 38, 90, 95, 73, 31, 55, 28, 4, 48, 88, 9, 26, 33, 89, 5, 46, 8, 67, 58, 72, 30, 52, 98, 81, 70, 19, 34, 84, 86, 20, 12, 32, 93, 14, 16, 13, 76, 23, 24, 7, 10, 25, 18, 47, 94, 21, 39, 45, 2, 50, 62, 49, 82, 79 } } } } }, 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 -0.36", "10 0.37", "11 -0.15", "12 0.31", "13 0.17", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 0.14", "24 0.28", "25 0.28", "3 -0.84", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "5 0.37", "6 0.14", "7 0.1", "9 -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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "6 4 7 8 11 12 13 rings", "6 8 12 15 17 21 22 rings", "6 9 14 16 18 19 20 rings" } } }, count { heavy-atom 25, 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 1 } } }