PC-Compounds ::= { { id { id cid 53245590 }, 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 }, element { o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 22, 29, 23, 30, 24, 31, 12, 13, 14, 11, 12, 15, 16, 19, 11, 18, 9, 10, 11, 32, 10, 33, 34, 35, 36, 17, 15, 37, 38, 16, 39, 40, 41, 42, 43, 44, 18, 20, 21, 24, 25, 22, 45, 23, 46, 23, 26, 27, 47, 28, 48, 28, 49, 50, 51, 52, 53, 57, 58, 59, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, 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, double, double, single, double, single, single, single, single, double, double, single, single, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 33063, 10, -4 }, { 57269, 10, -4 }, { -509, 10, -2 }, { -2302, 10, -4 }, { 10197, 10, -4 }, { -28341, 10, -4 }, { 34257, 10, -4 }, { 22877, 10, -4 }, { 16106, 10, -4 }, { 3109, 10, -3 }, { 22391, 10, -4 }, { 10195, 10, -4 }, { -8172, 10, -4 }, { -1178, 10, -3 }, { -18717, 10, -4 }, { -22218, 10, -4 }, { 21734, 10, -4 }, { 33895, 10, -4 }, { -40639, 10, -4 }, { 21477, 10, -4 }, { 4566, 10, -3 }, { 33385, 10, -4 }, { 45488, 10, -4 }, { -51789, 10, -4 }, { -41764, 10, -4 }, { -64066, 10, -4 }, { -54042, 10, -4 }, { -65192, 10, -4 }, { 20218, 10, -4 }, { 63438, 10, -4 }, { -62816, 10, -4 }, { 22591, 10, -4 }, { 11251, 10, -4 }, { 11283, 10, -4 }, { 36238, 10, -4 }, { 36299, 10, -4 }, { -12401, 10, -4 }, { -393, 10, -4 }, { -6475, 10, -4 }, { -1668, 10, -3 }, { -23468, 10, -4 }, { -13802, 10, -4 }, { -17395, 10, -4 }, { -29396, 10, -4 }, { 11826, 10, -4 }, { 55233, 10, -4 }, { -33403, 10, -4 }, { -73153, 10, -4 }, { -54923, 10, -4 }, { -74746, 10, -4 }, { 21862, 10, -4 }, { 15004, 10, -4 }, { 14209, 10, -4 }, { -60278, 10, -4 }, { -70565, 10, -4 }, { -66362, 10, -4 }, { 7267, 10, -3 }, { 6594, 10, -3 }, { 56871, 10, -4 } }, y { { 3528, 10, -3 }, { 21921, 10, -4 }, { 1499, 10, -3 }, { -945, 10, -4 }, { -20469, 10, -4 }, { 9205, 10, -4 }, { -19552, 10, -4 }, { -4074, 10, -3 }, { -49709, 10, -4 }, { -49133, 10, -4 }, { -25951, 10, -4 }, { -7115, 10, -4 }, { 6, 10, -2 }, { -2179, 10, -4 }, { 11727, 10, -4 }, { 8985, 10, -4 }, { 657, 10, -4 }, { -6222, 10, -4 }, { 3286, 10, -4 }, { 14597, 10, -4 }, { 1218, 10, -4 }, { 21782, 10, -4 }, { 15083, 10, -4 }, { 6249, 10, -4 }, { -5689, 10, -4 }, { 238, 10, -4 }, { -117, 10, -2 }, { -8737, 10, -4 }, { 41345, 10, -4 }, { 2357, 10, -3 }, { 17408, 10, -4 }, { -44097, 10, -4 }, { -5864, 10, -3 }, { -45337, 10, -4 }, { -44382, 10, -4 }, { -57678, 10, -4 }, { -9012, 10, -4 }, { 3182, 10, -4 }, { -1524, 10, -4 }, { -11986, 10, -4 }, { 12683, 10, -4 }, { 21356, 10, -4 }, { 18666, 10, -4 }, { 7441, 10, -4 }, { 19428, 10, -4 }, { -3859, 10, -4 }, { -835, 10, -3 }, { 2041, 10, -4 }, { -18694, 10, -4 }, { -13425, 10, -4 }, { 52092, 10, -4 }, { 37817, 10, -4 }, { 40148, 10, -4 }, { 24582, 10, -4 }, { 22087, 10, -4 }, { 8336, 10, -4 }, { 29266, 10, -4 }, { 13836, 10, -4 }, { 29125, 10, -4 } }, z { { 2098, 10, -4 }, { -69, 10, -3 }, { -13831, 10, -4 }, { -931, 10, -4 }, { -3999, 10, -4 }, { 1767, 10, -4 }, { -4957, 10, -4 }, { -7165, 10, -4 }, { 2779, 10, -4 }, { 2179, 10, -4 }, { -5245, 10, -4 }, { -229, 10, -3 }, { 12476, 10, -4 }, { -12154, 10, -4 }, { 12523, 10, -4 }, { -11522, 10, -4 }, { -1811, 10, -4 }, { -3235, 10, -4 }, { 4428, 10, -4 }, { -15, 10, -4 }, { -2808, 10, -4 }, { 372, 10, -4 }, { -1026, 10, -4 }, { -341, 10, -3 }, { 15047, 10, -4 }, { -63, 10, -3 }, { 17828, 10, -4 }, { 999, 10, -3 }, { 345, 10, -3 }, { 12064, 10, -4 }, { -21283, 10, -4 }, { -17504, 10, -4 }, { -969, 10, -4 }, { 1144, 10, -3 }, { 10444, 10, -4 }, { -1972, 10, -4 }, { 15576, 10, -4 }, { 19764, 10, -4 }, { -21732, 10, -4 }, { -1169, 10, -3 }, { 22355, 10, -4 }, { 1061, 10, -3 }, { -13376, 10, -4 }, { -19625, 10, -4 }, { 967, 10, -4 }, { -3894, 10, -4 }, { 21414, 10, -4 }, { -6266, 10, -4 }, { 26091, 10, -4 }, { 12165, 10, -4 }, { 4766, 10, -4 }, { 12415, 10, -4 }, { -5631, 10, -4 }, { -29157, 10, -4 }, { -15115, 10, -4 }, { -26293, 10, -4 }, { 10693, 10, -4 }, { 16399, 10, -4 }, { 18834, 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 "032C769600000007" }, { 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 { 1543614, 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 { 50927, 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 18187925153177064312", "10411042 1 17835521523309649934", "10835480 77 18408318861930365005", "11421498 54 17346050982256620410", "11719270 70 18410570695807941410", "12107183 9 17622176667795328745", "12236239 1 17346607373752911929", "12730499 353 18409737261409229158", "13009979 54 17343226216852885810", "13140716 1 18411138031371910202", "13583140 156 18410013204747481975", "13782708 43 17822294526664217186", "13955234 65 18412546496185146362", "14790565 3 18123754419904719383", "14910302 57 17459192885435345815", "15183329 4 9222967949758412389", "15419008 42 18042388150447507069", "16728300 4 17679553720487383832", "16991971 28 18053388700218696766", "17349148 13 14056717950686079593", "17844677 252 18342185414819903821", "17913733 40 18340772631955281842", "19304671 126 17538244417271872821", "19315958 150 18336839645742575051", "19319366 153 18201717383790404982", "19427546 62 18267027339503723432", "20775438 99 17686864295000233117", "21033648 29 17822013082390340453", "21033650 10 15937830493026304551", "21049683 118 18127106780188815242", "21049683 271 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}, { 1707, 10, -2 }, { 579, 10, -2 }, { -4, 10, -2 }, { -675, 10, -2 }, { 84, 10, -2 }, { -1004, 10, -2 }, { 12, 10, -2 }, { 222, 10, -2 }, { -26, 10, -2 }, { 278, 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 { 1305833, 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 { 328, 10, 0 } } } } }, 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 { 7, 51, 56, 38, 24, 13, 54, 2, 23, 45, 8, 41, 26, 58, 63, 36, 62, 11, 33, 43, 47, 9, 61, 12, 29, 30, 31, 57, 50, 53, 60, 4, 48, 10, 22, 52, 42, 46, 19, 5, 34, 27, 55, 6, 20, 32, 37, 40, 59, 18, 25, 39, 21, 49, 28, 44, 16, 35, 14, 17, 15, 3, 1 } } } } }, 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 { "41", "1 -0.36", "10 -0.2", "11 0.59", "12 0.41", "13 0.37", "14 0.37", "15 0.37", "16 0.37", "18 0.31", "19 0.1", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "31 0.28", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "36 0.1", "4 -0.84", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "6 -0.84", "7 -0.62", "8 -0.07", "9 -0.2" } }, { 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 { 78, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 cation", "3 4 5 12 cation", "3 5 7 11 cation", "6 17 18 20 21 22 23 rings", "6 19 24 25 26 27 28 rings", "6 4 6 13 14 15 16 rings", "6 5 7 11 12 17 18 rings" } } }, count { heavy-atom 31, 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 } } }