PC-Compounds ::= { { id { id cid 55734055 }, 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 }, element { cl, s, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 18, 4, 5, 9, 16, 6, 7, 22, 25, 24, 11, 12, 23, 24, 48, 13, 31, 32, 14, 33, 34, 15, 35, 36, 15, 37, 38, 39, 40, 17, 18, 19, 41, 20, 21, 24, 21, 42, 45, 23, 43, 44, 46, 47, 26, 27, 28, 49, 29, 50, 30, 51, 30, 52, 53 }, order { single, double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { -47334, 10, -4 }, { -27533, 10, -4 }, { 338, 10, -2 }, { -33037, 10, -4 }, { -16204, 10, -4 }, { 22458, 10, -4 }, { 34797, 10, -4 }, { 10637, 10, -4 }, { -40153, 10, -4 }, { 10449, 10, -4 }, { -36333, 10, -4 }, { -48226, 10, -4 }, { -48909, 10, -4 }, { -60974, 10, -4 }, { -57822, 10, -4 }, { -235, 10, -2 }, { -11283, 10, -4 }, { -32104, 10, -4 }, { -7669, 10, -4 }, { -28491, 10, -4 }, { -16273, 10, -4 }, { 34803, 10, -4 }, { 2288, 10, -3 }, { 5062, 10, -4 }, { 48535, 10, -4 }, { 60193, 10, -4 }, { 48502, 10, -4 }, { 71819, 10, -4 }, { 60126, 10, -4 }, { 71785, 10, -4 }, { -30661, 10, -4 }, { -30106, 10, -4 }, { -42291, 10, -4 }, { -51005, 10, -4 }, { -46143, 10, -4 }, { -54541, 10, -4 }, { -67241, 10, -4 }, { -66751, 10, -4 }, { -5278, 10, -3 }, { -67126, 10, -4 }, { -4533, 10, -4 }, { -35084, 10, -4 }, { 4402, 10, -3 }, { 35522, 10, -4 }, { -13667, 10, -4 }, { 21921, 10, -4 }, { 24177, 10, -4 }, { 5305, 10, -4 }, { 60463, 10, -4 }, { 3955, 10, -3 }, { 80902, 10, -4 }, { 60107, 10, -4 }, { 80838, 10, -4 } }, y { { 14441, 10, -4 }, { -10231, 10, -4 }, { -5554, 10, -4 }, { -10585, 10, -4 }, { -18461, 10, -4 }, { -7017, 10, -4 }, { -13756, 10, -4 }, { 35914, 10, -4 }, { -1286, 10, -3 }, { 1464, 10, -3 }, { -11153, 10, -4 }, { -25217, 10, -4 }, { -1032, 10, -3 }, { -24574, 10, -4 }, { -22545, 10, -4 }, { 6538, 10, -4 }, { 9098, 10, -4 }, { 17078, 10, -4 }, { 22198, 10, -4 }, { 30178, 10, -4 }, { 32737, 10, -4 }, { 11441, 10, -4 }, { 15855, 10, -4 }, { 24877, 10, -4 }, { -8291, 10, -4 }, { -125, 10, -2 }, { -6244, 10, -4 }, { -14663, 10, -4 }, { -8408, 10, -4 }, { -12617, 10, -4 }, { -1962, 10, -4 }, { -19598, 10, -4 }, { -34035, 10, -4 }, { -26001, 10, -4 }, { -9453, 10, -4 }, { -1276, 10, -4 }, { -16284, 10, -4 }, { -33788, 10, -4 }, { -31455, 10, -4 }, { -21338, 10, -4 }, { 875, 10, -4 }, { 38505, 10, -4 }, { 12735, 10, -4 }, { 17338, 10, -4 }, { 4301, 10, -3 }, { 973, 10, -3 }, { 26275, 10, -4 }, { 6006, 10, -4 }, { -14084, 10, -4 }, { -2903, 10, -4 }, { -17922, 10, -4 }, { -68, 10, -2 }, { -14293, 10, -4 } }, z { { -19684, 10, -4 }, { -12664, 10, -4 }, { 9159, 10, -4 }, { -26037, 10, -4 }, { -903, 10, -3 }, { 2, 10, -2 }, { 21106, 10, -4 }, { 5618, 10, -4 }, { -1367, 10, -4 }, { 14842, 10, -4 }, { 12963, 10, -4 }, { -3594, 10, -4 }, { 2155, 10, -3 }, { 4754, 10, -4 }, { 19548, 10, -4 }, { -8912, 10, -4 }, { -2688, 10, -4 }, { -11987, 10, -4 }, { 462, 10, -4 }, { -8838, 10, -4 }, { -2615, 10, -4 }, { 13845, 10, -4 }, { 22115, 10, -4 }, { 6963, 10, -4 }, { -219, 10, -4 }, { 618, 10, -3 }, { -14016, 10, -4 }, { -122, 10, -3 }, { -21416, 10, -4 }, { -15017, 10, -4 }, { 14548, 10, -4 }, { 16143, 10, -4 }, { -919, 10, -4 }, { -14155, 10, -4 }, { 32116, 10, -4 }, { 18924, 10, -4 }, { 1232, 10, -4 }, { 3425, 10, -4 }, { 23487, 10, -4 }, { 25206, 10, -4 }, { -608, 10, -4 }, { -11156, 10, -4 }, { 19604, 10, -4 }, { 4645, 10, -4 }, { -203, 10, -4 }, { 31141, 10, -4 }, { 25224, 10, -4 }, { 16205, 10, -4 }, { 16923, 10, -4 }, { -19183, 10, -4 }, { 3762, 10, -4 }, { -32157, 10, -4 }, { -20778, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "03526F2700000001" }, { 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 { 475055, 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 { 45709, 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 { "10928967 22 18342447162595566734", "11135609 12 17988649579922418968", "11991303 11 17751347397206751365", "12166972 35 17894920650339732646", "12422481 6 17917998312785396599", "12596602 18 17676493847824916398", "13008946 113 17182213622761294317", "13103583 49 13901897904728544632", "13402501 40 17417520316636720476", "13540713 4 18266157574251675713", "1361 87 18041275573587556779", "13631057 29 18040720259679539386", "13673619 4 18412269457940976185", "13690498 29 18333168371035702173", "13757389 114 17896599480031785037", "13941219 33 16558756672272669502", "14251764 30 18411142462891787122", "14950920 106 14979376478518220918", "15361156 5 18130776859033031844", "15669420 48 16371297743491796320", "15721738 202 17531254997092702846", "16991981 162 16155090730451793437", "1768 210 11314302850194872063", "20775530 9 18271515451473769440", "21591331 117 18340499931728456602", "21859007 373 10951788364648097456", "22440779 20 18114760273673588561", "2260408 40 17774437317040452232", "23559900 14 18200573861659685796", "25269216 80 17022910068578185563", "329604 57 18187369835343188802", "3737641 26 18341047540006462520", "4058900 60 17540237763049455525", "4330586 98 17241624977421103218", "437795 150 18198073486914662494", "439807 62 18187086148062798850", "469060 322 18265076676705302938", "484985 159 18271528607222419473", "497634 4 17167582674273218247", "513202 73 18410298029840926537", "56633871 153 18129096900224335039", "6823239 73 18342161268508504384", "7918774 8 18411140268068118186" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58765, 10, -2 }, { 175, 10, -1 }, { 364, 10, -2 }, { 227, 10, -2 }, { 2004, 10, -2 }, { 243, 10, -2 }, { 2, 10, -2 }, { -1575, 10, -2 }, { -306, 10, -2 }, { -452, 10, -2 }, { 47, 10, -2 }, { -24, 10, -2 }, { -33, 10, -2 }, { 306, 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 { 1204926, 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 { 3374, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 86, 118, 162, 39, 88, 146, 100, 5, 158, 121, 161, 97, 160, 50, 25, 144, 94, 58, 91, 106, 103, 136, 127, 93, 21, 11, 102, 119, 166, 108, 56, 115, 116, 64, 155, 61, 13, 23, 83, 130, 128, 149, 137, 22, 65, 141, 111, 79, 76, 85, 40, 157, 54, 14, 49, 151, 60, 44, 24, 138, 142, 29, 77, 126, 153, 46, 90, 87, 109, 105, 154, 59, 43, 32, 68, 129, 92, 20, 98, 156, 6, 74, 110, 124, 63, 41, 28, 62, 82, 3, 71, 55, 143, 95, 10, 89, 163, 18, 66, 132, 122, 36, 159, 152, 37, 4, 135, 42, 35, 120, 70, 112, 45, 96, 165, 38, 117, 19, 84, 139, 53, 16, 134, 67, 101, 69, 17, 123, 80, 147, 15, 12, 27, 131, 150, 26, 78, 107, 148, 99, 8, 145, 73, 57, 31, 113, 133, 30, 7, 48, 81, 2, 52, 114, 104, 47, 33, 164, 125, 51, 75, 72, 9, 140 } } } } }, 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 { "36", "1 -0.18", "10 -0.73", "11 0.36", "12 0.36", "16 -0.01", "17 -0.15", "18 0.18", "19 0.09", "2 1.45", "20 -0.15", "21 -0.15", "22 0.11", "23 0.3", "24 0.54", "25 -0.01", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 1.2", "30 -0.15", "4 -0.65", "41 0.15", "42 0.15", "45 0.15", "48 0.37", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.65", "7 -0.65", "8 -0.57", "9 -0.85" } }, { 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 { 92, 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 { "9", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 16 17 18 19 20 21 rings", "6 25 26 27 28 29 30 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 30, 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 } } }