PC-Compounds ::= { { id { id cid 60527000 }, 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, 57, 58, 59, 60 }, element { o, o, o, o, n, n, 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, 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, h }, charge { { aid 2, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 26, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 21, 10, 10, 30, 11, 12, 19, 13, 14, 20, 17, 18, 21, 25, 28, 56, 25, 30, 26, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 16, 17, 43, 44, 18, 45, 46, 47, 48, 49, 50, 23, 24, 25, 51, 52, 22, 23, 26, 53, 27, 54, 27, 55, 29, 31, 30, 32, 33, 57, 34, 58, 34, 59, 60 }, order { double, single, double, double, single, single, single, single, single, single, single, single, single, 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, single, single, single, double, single, double, single, single, single, single, double, single, double, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 55957, 10, -4 }, { 62755, 10, -4 }, { 676, 10, -2 }, { -57638, 10, -4 }, { 5526, 10, -4 }, { -22521, 10, -4 }, { 51244, 10, -4 }, { -50756, 10, -4 }, { -46309, 10, -4 }, { 59386, 10, -4 }, { -1926, 10, -4 }, { -2459, 10, -4 }, { -14223, 10, -4 }, { -14729, 10, -4 }, { 52343, 10, -4 }, { 57208, 10, -4 }, { 44489, 10, -4 }, { 60557, 10, -4 }, { 18969, 10, -4 }, { -34503, 10, -4 }, { 50051, 10, -4 }, { 41121, 10, -4 }, { 2772, 10, -3 }, { 23618, 10, -4 }, { -44427, 10, -4 }, { 45769, 10, -4 }, { 37017, 10, -4 }, { -60094, 10, -4 }, { -62723, 10, -4 }, { -55378, 10, -4 }, { -6685, 10, -3 }, { -71995, 10, -4 }, { -76117, 10, -4 }, { -7868, 10, -3 }, { 4341, 10, -4 }, { -509, 10, -3 }, { -5587, 10, -4 }, { 3326, 10, -4 }, { -11033, 10, -4 }, { -19988, 10, -4 }, { -20672, 10, -4 }, { -11493, 10, -4 }, { 46291, 10, -4 }, { 60936, 10, -4 }, { 65758, 10, -4 }, { 49079, 10, -4 }, { 44281, 10, -4 }, { 34196, 10, -4 }, { 59483, 10, -4 }, { 70709, 10, -4 }, { -39046, 10, -4 }, { -32541, 10, -4 }, { 24201, 10, -4 }, { 1706, 10, -3 }, { 4049, 10, -3 }, { -48849, 10, -4 }, { -64958, 10, -4 }, { -74131, 10, -4 }, { -81349, 10, -4 }, { -85902, 10, -4 } }, y { { 182, 10, -3 }, { -5455, 10, -4 }, { -20222, 10, -4 }, { 26447, 10, -4 }, { -14011, 10, -4 }, { -1436, 10, -3 }, { 17976, 10, -4 }, { -1045, 10, -3 }, { 6617, 10, -4 }, { -12896, 10, -4 }, { -26618, 10, -4 }, { -1811, 10, -4 }, { -26086, 10, -4 }, { -2079, 10, -4 }, { 35258, 10, -4 }, { 40618, 10, -4 }, { 22835, 10, -4 }, { 27932, 10, -4 }, { -13677, 10, -4 }, { -14257, 10, -4 }, { 5467, 10, -4 }, { -4262, 10, -4 }, { -4585, 10, -4 }, { -22444, 10, -4 }, { -5257, 10, -4 }, { -13031, 10, -4 }, { -22121, 10, -4 }, { -26, 10, -2 }, { 10349, 10, -4 }, { 15116, 10, -4 }, { -7307, 10, -4 }, { 1853, 10, -3 }, { 843, 10, -4 }, { 13722, 10, -4 }, { -35015, 10, -4 }, { -28538, 10, -4 }, { -1019, 10, -4 }, { 7204, 10, -4 }, { -25954, 10, -4 }, { -35289, 10, -4 }, { 6819, 10, -4 }, { -1189, 10, -4 }, { 4247, 10, -3 }, { 32445, 10, -4 }, { 47368, 10, -4 }, { 46017, 10, -4 }, { 15296, 10, -4 }, { 25344, 10, -4 }, { 29049, 10, -4 }, { 24446, 10, -4 }, { -24229, 10, -4 }, { -10875, 10, -4 }, { 2187, 10, -4 }, { -29553, 10, -4 }, { -28993, 10, -4 }, { -19796, 10, -4 }, { -17318, 10, -4 }, { 28583, 10, -4 }, { -2853, 10, -4 }, { 20021, 10, -4 } }, z { { 19305, 10, -4 }, { -2077, 10, -3 }, { -5265, 10, -4 }, { 14326, 10, -4 }, { 4449, 10, -4 }, { 9851, 10, -4 }, { 3306, 10, -4 }, { 247, 10, -4 }, { 16281, 10, -4 }, { -11264, 10, -4 }, { 3772, 10, -4 }, { 2713, 10, -4 }, { 12871, 10, -4 }, { 11855, 10, -4 }, { -12682, 10, -4 }, { 722, 10, -4 }, { -871, 10, -3 }, { 8411, 10, -4 }, { 578, 10, -4 }, { 18235, 10, -4 }, { 9157, 10, -4 }, { 2665, 10, -4 }, { 6522, 10, -4 }, { -9224, 10, -4 }, { 11296, 10, -4 }, { -7138, 10, -4 }, { -13082, 10, -4 }, { -6544, 10, -4 }, { -1871, 10, -4 }, { 10191, 10, -4 }, { -17832, 10, -4 }, { -838, 10, -3 }, { -24354, 10, -4 }, { -19638, 10, -4 }, { 7027, 10, -4 }, { -6562, 10, -4 }, { -7781, 10, -4 }, { 5038, 10, -4 }, { 23382, 10, -4 }, { 11323, 10, -4 }, { 9518, 10, -4 }, { 22315, 10, -4 }, { -1824, 10, -3 }, { -18888, 10, -4 }, { -209, 10, -4 }, { 5725, 10, -4 }, { -1661, 10, -3 }, { -5919, 10, -4 }, { 19241, 10, -4 }, { 6211, 10, -4 }, { 18814, 10, -4 }, { 28477, 10, -4 }, { 14275, 10, -4 }, { -14167, 10, -4 }, { -20761, 10, -4 }, { -3163, 10, -4 }, { -21622, 10, -4 }, { -4868, 10, -4 }, { -33127, 10, -4 }, { -24753, 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 "039B919800000003" }, { 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 { 11885, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 71191, 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 { "10 15 14345800410058855887", "10280341 67 17981318208620884328", "10554248 39 18201723946590091166", "10811444 77 18334853961085003213", "10835480 77 18409730694303844560", "11386260 185 18343309163296395340", "12422481 6 16950562233197692765", "12661589 4 12391521871381162708", "13553643 44 10303539480208344709", "13782708 43 11311788258074350840", "13878862 14 18412823603902614948", "14556957 393 17489598831218189457", "15082195 135 18272940392731670694", "15183329 4 18334012753364424475", "15350500 55 18115303514090458180", "15352257 5 11023829491686778389", "15705408 1 17341000805286970486", "16096371 109 17532082813363476203", "18335252 98 10879989185960312466", "20715895 44 18261108586564453160", "21033648 29 17530683242393196550", "21585482 111 17968939828988979468", "21599406 157 15626236692912020413", "21814621 53 17095243626664676145", "21859007 373 17530953670951262845", "2303208 19 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}, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1408244, 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 { 3517, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 142, 128, 74, 136, 68, 177, 89, 183, 186, 93, 126, 117, 158, 82, 99, 57, 219, 180, 150, 193, 218, 184, 189, 72, 205, 75, 23, 220, 185, 79, 31, 204, 38, 182, 69, 95, 138, 86, 108, 172, 71, 73, 112, 196, 135, 208, 161, 199, 200, 101, 164, 192, 146, 132, 207, 125, 43, 210, 174, 59, 42, 179, 122, 201, 130, 60, 211, 119, 103, 134, 80, 159, 206, 194, 16, 120, 53, 151, 181, 163, 63, 140, 115, 198, 203, 191, 148, 137, 165, 56, 176, 155, 44, 118, 212, 149, 209, 40, 157, 19, 39, 92, 105, 124, 154, 214, 96, 133, 6, 216, 170, 121, 160, 114, 123, 178, 213, 188, 141, 83, 55, 87, 37, 27, 54, 41, 104, 26, 109, 113, 152, 143, 77, 169, 90, 111, 217, 76, 35, 127, 33, 18, 97, 28, 29, 175, 62, 131, 15, 34, 197, 100, 7, 49, 24, 17, 187, 10, 58, 94, 153, 171, 78, 4, 70, 65, 51, 110, 88, 30, 98, 52, 173, 139, 190, 14, 129, 85, 67, 202, 168, 156, 166, 36, 2, 8, 11, 47, 167, 45, 48, 116, 9, 66, 81, 13, 91, 61, 145, 64, 50, 46, 106, 195, 1, 20, 215, 22, 102, 32, 21, 84, 147, 162, 107, 144, 25, 12, 5 } } } } }, 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 { "40", "1 -0.57", "10 0.91", "11 0.37", "12 0.37", "13 0.27", "14 0.27", "17 0.3", "18 0.3", "19 0.1", "2 -0.52", "20 0.33", "21 0.54", "22 0.09", "23 -0.15", "24 -0.15", "25 0.44", "26 0.13", "27 -0.15", "28 0.1", "29 0.09", "3 -0.52", "30 0.69", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.57", "5 -0.84", "53 0.15", "54 0.15", "55 0.15", "56 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "7 -0.66", "8 -0.55", "9 -0.66" } }, { 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 { 82, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 8 donor", "1 9 donor", "5 7 15 16 17 18 rings", "6 19 22 23 24 26 27 rings", "6 28 29 31 32 33 34 rings", "6 5 6 11 12 13 14 rings", "6 8 9 25 28 29 30 rings" } } }, count { heavy-atom 34, 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 10 } } }