PC-Compounds ::= { { id { id cid 60363106 }, 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 { s, 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, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 14, 17, 8, 5, 7, 8, 14, 18, 11, 12, 26, 8, 9, 27, 28, 13, 29, 30, 10, 31, 32, 14, 33, 34, 35, 36, 37, 38, 39, 40, 15, 16, 19, 41, 20, 42, 18, 22, 23, 21, 43, 21, 44, 45, 24, 46, 25, 47, 25, 48, 49 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, 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 { { 33277, 10, -4 }, { -21143, 10, -4 }, { -26724, 10, -4 }, { 28454, 10, -4 }, { -40282, 10, -4 }, { -405, 10, -3 }, { -23471, 10, -4 }, { -18009, 10, -4 }, { 4794, 10, -4 }, { 18884, 10, -4 }, { -39963, 10, -4 }, { -47936, 10, -4 }, { -24324, 10, -4 }, { 26532, 10, -4 }, { -36352, 10, -4 }, { -13085, 10, -4 }, { 3945, 10, -3 }, { 35847, 10, -4 }, { -37142, 10, -4 }, { -13873, 10, -4 }, { -25901, 10, -4 }, { 4694, 10, -3 }, { 39899, 10, -4 }, { 50822, 10, -4 }, { 47357, 10, -4 }, { -45931, 10, -4 }, { 515, 10, -4 }, { -4974, 10, -4 }, { -30539, 10, -4 }, { -13589, 10, -4 }, { 79, 10, -4 }, { 5421, 10, -4 }, { 24545, 10, -4 }, { 18161, 10, -4 }, { -50091, 10, -4 }, { -33784, 10, -4 }, { -3618, 10, -3 }, { -58496, 10, -4 }, { -47484, 10, -4 }, { -44243, 10, -4 }, { -45132, 10, -4 }, { -3652, 10, -4 }, { -46479, 10, -4 }, { -5119, 10, -4 }, { -26509, 10, -4 }, { 49681, 10, -4 }, { 37245, 10, -4 }, { 56624, 10, -4 }, { 50463, 10, -4 } }, y { { -16239, 10, -4 }, { -29065, 10, -4 }, { -10124, 10, -4 }, { -8935, 10, -4 }, { -9712, 10, -4 }, { -19998, 10, -4 }, { 479, 10, -4 }, { -20275, 10, -4 }, { -31448, 10, -4 }, { -31235, 10, -4 }, { -7867, 10, -4 }, { -22306, 10, -4 }, { 14101, 10, -4 }, { -1856, 10, -3 }, { 21158, 10, -4 }, { 19696, 10, -4 }, { -957, 10, -4 }, { 1234, 10, -4 }, { 33813, 10, -4 }, { 3235, 10, -3 }, { 39408, 10, -4 }, { 8416, 10, -4 }, { 1324, 10, -3 }, { 20213, 10, -4 }, { 22615, 10, -4 }, { -151, 10, -3 }, { -10386, 10, -4 }, { -2077, 10, -3 }, { -323, 10, -4 }, { -824, 10, -4 }, { -41047, 10, -4 }, { -31037, 10, -4 }, { -39874, 10, -4 }, { -32474, 10, -4 }, { -6007, 10, -4 }, { 725, 10, -4 }, { -16596, 10, -4 }, { -21297, 10, -4 }, { -2398, 10, -3 }, { -31344, 10, -4 }, { 1723, 10, -3 }, { 1431, 10, -3 }, { 39353, 10, -4 }, { 36709, 10, -4 }, { 4927, 10, -3 }, { 6609, 10, -4 }, { 15219, 10, -4 }, { 27601, 10, -4 }, { 31849, 10, -4 } }, z { { 12262, 10, -4 }, { 9008, 10, -4 }, { -3158, 10, -4 }, { -11999, 10, -4 }, { 2183, 10, -4 }, { -516, 10, -3 }, { -1267, 10, -3 }, { 938, 10, -4 }, { -123, 10, -4 }, { -6151, 10, -4 }, { 17299, 10, -4 }, { -1681, 10, -4 }, { -641, 10, -3 }, { -3284, 10, -4 }, { -667, 10, -3 }, { -336, 10, -4 }, { 7194, 10, -4 }, { -6137, 10, -4 }, { -855, 10, -4 }, { 548, 10, -3 }, { 522, 10, -3 }, { 14487, 10, -4 }, { -12363, 10, -4 }, { 8089, 10, -4 }, { -5161, 10, -4 }, { -2203, 10, -4 }, { -2596, 10, -4 }, { -1605, 10, -3 }, { -21033, 10, -4 }, { -17141, 10, -4 }, { -2581, 10, -4 }, { 10825, 10, -4 }, { -2452, 10, -4 }, { -1703, 10, -3 }, { 21051, 10, -4 }, { 20119, 10, -4 }, { 22688, 10, -4 }, { 1077, 10, -4 }, { -12501, 10, -4 }, { 324, 10, -3 }, { -11716, 10, -4 }, { -61, 10, -4 }, { -1145, 10, -4 }, { 10207, 10, -4 }, { 9727, 10, -4 }, { 24836, 10, -4 }, { -2271, 10, -3 }, { 13555, 10, -4 }, { -9973, 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 "0399116200000001" }, { 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 { 554728, 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 { 30518, 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 { "10439779 11 17834665003492610674", "10498660 4 18412262835164780462", "10670039 82 18337122245489014508", "11059048 146 18127706932685145664", "12107698 1 18335699412770840314", "12596602 18 16951118620715346594", "12788726 201 18336270149050900489", "12925494 130 18050288068542612105", "12978246 48 18335982068784117440", "13140716 1 17904200682775295550", "13402501 40 18270114754963687680", "13617811 41 18266723732883550141", "13726171 33 18411425041960456288", "13965767 371 17752198388566313500", "14251764 38 18338232639830558434", "14363568 33 17398967457555216201", "14466204 15 17976814299386154762", "14468879 13 18335426716295209241", "15322535 138 18264762169331018372", "20715895 44 17975117756785497221", "21033648 29 17627760086689551610", "21049683 118 17172087219526649641", "21623110 236 18339645530138240401", "21864079 5 18411695452995215286", "22749437 52 18338509721356444764", "23559900 14 18126000460484083734", "38570 142 17024610008692874676", "392239 28 18338516472965945184", "469060 322 18339093682363926561", "474 4 17904762180987488479", "474144 1 17533229797539152612", "5048184 11 18339085869834596180", "5081480 168 16841093532802788934", "5309563 4 18051130586400931411", "6004065 56 18124027091064097903", "6036956 94 18117840125648729893", "653340 110 18412263934602827945", "7808743 9 18123751113518457482", "9981440 41 18409719651843096274" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50251, 10, -2 }, { 1129, 10, -2 }, { 502, 10, -2 }, { 126, 10, -2 }, { 581, 10, -2 }, { 159, 10, -2 }, { 21, 10, -2 }, { 429, 10, -2 }, { 15, 10, -1 }, { -323, 10, -2 }, { 3, 10, -1 }, { 48, 10, -2 }, { -4, 10, -2 }, { 39, 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 { 1050617, 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 { 2861, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 134, 58, 72, 146, 89, 11, 16, 46, 69, 111, 113, 123, 21, 39, 147, 125, 131, 118, 19, 110, 9, 34, 62, 68, 50, 8, 100, 77, 126, 145, 74, 80, 84, 81, 116, 7, 73, 130, 2, 51, 115, 44, 95, 64, 36, 142, 82, 85, 48, 3, 15, 55, 49, 28, 18, 114, 52, 88, 120, 17, 136, 91, 94, 102, 41, 105, 13, 4, 112, 38, 148, 90, 63, 65, 139, 92, 140, 122, 137, 75, 32, 40, 43, 57, 47, 12, 138, 59, 149, 129, 67, 30, 132, 22, 24, 97, 133, 35, 76, 29, 27, 96, 117, 127, 5, 144, 61, 150, 101, 83, 128, 79, 93, 107, 121, 26, 141, 53, 86, 99, 10, 143, 70, 106, 104, 45, 60, 37, 66, 23, 119, 54, 20, 103, 31, 25, 108, 135, 56, 78, 71, 14, 6, 124, 42, 87, 98, 33, 109 } } } } }, 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 { "31", "1 -0.08", "10 0.18", "13 -0.14", "14 0.2", "15 -0.15", "16 -0.15", "17 0.04", "18 0.23", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.66", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.3", "6 0.06", "7 0.44", "8 0.57" } }, { 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 { 8, 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 { "6", "1 2 acceptor", "1 4 acceptor", "3 5 11 12 hydrophobe", "5 1 4 14 17 18 rings", "6 13 15 16 19 20 21 rings", "6 17 18 22 23 24 25 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 2 } } }