PC-Compounds ::= { { id { id cid 53320344 }, 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 }, element { o, o, n, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 19, 22, 10, 19, 43, 16, 19, 49, 20, 21, 22, 7, 8, 9, 24, 13, 14, 15, 11, 25, 26, 12, 27, 28, 11, 12, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 17, 18, 44, 20, 45, 46, 21, 47, 48, 50, 51, 52, 53, 23, 54, 55, 56 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 2892, 10, -4 }, { 62035, 10, -4 }, { -10119, 10, -4 }, { 12769, 10, -4 }, { 4271, 10, -3 }, { -43067, 10, -4 }, { -4714, 10, -3 }, { -32729, 10, -4 }, { -37675, 10, -4 }, { -23012, 10, -4 }, { -28059, 10, -4 }, { -3314, 10, -3 }, { -57809, 10, -4 }, { -52902, 10, -4 }, { -34862, 10, -4 }, { 26472, 10, -4 }, { 35786, 10, -4 }, { 31163, 10, -4 }, { 1935, 10, -4 }, { 38265, 10, -4 }, { 33644, 10, -4 }, { 54574, 10, -4 }, { 58269, 10, -4 }, { -51919, 10, -4 }, { -36863, 10, -4 }, { -23798, 10, -4 }, { -45364, 10, -4 }, { -29174, 10, -4 }, { -21636, 10, -4 }, { -365, 10, -2 }, { -2029, 10, -3 }, { -28927, 10, -4 }, { -41943, 10, -4 }, { -62067, 10, -4 }, { -53763, 10, -4 }, { -66086, 10, -4 }, { -60738, 10, -4 }, { -45266, 10, -4 }, { -57407, 10, -4 }, { -30467, 10, -4 }, { -26998, 10, -4 }, { -37909, 10, -4 }, { -9786, 10, -4 }, { 26795, 10, -4 }, { 3173, 10, -3 }, { 45425, 10, -4 }, { 4055, 10, -3 }, { 23897, 10, -4 }, { 10905, 10, -4 }, { 45654, 10, -4 }, { 29096, 10, -4 }, { 24263, 10, -4 }, { 37523, 10, -4 }, { 67615, 10, -4 }, { 59807, 10, -4 }, { 50492, 10, -4 } }, y { { 29056, 10, -4 }, { -179, 10, -2 }, { 13736, 10, -4 }, { 11985, 10, -4 }, { -8662, 10, -4 }, { -2848, 10, -4 }, { -17493, 10, -4 }, { -1233, 10, -4 }, { 266, 10, -3 }, { 1918, 10, -3 }, { 13267, 10, -4 }, { 172, 10, -2 }, { -18815, 10, -4 }, { -22678, 10, -4 }, { -25932, 10, -4 }, { 15474, 10, -4 }, { 11971, 10, -4 }, { 8791, 10, -4 }, { 19178, 10, -4 }, { -3069, 10, -4 }, { -6195, 10, -4 }, { -15964, 10, -4 }, { -21708, 10, -4 }, { 3078, 10, -4 }, { -4199, 10, -4 }, { -7307, 10, -4 }, { 2454, 10, -4 }, { -3094, 10, -4 }, { 29968, 10, -4 }, { 19313, 10, -4 }, { 13872, 10, -4 }, { 20614, 10, -4 }, { 23451, 10, -4 }, { -28922, 10, -4 }, { -17162, 10, -4 }, { -11816, 10, -4 }, { -16038, 10, -4 }, { -23841, 10, -4 }, { -32587, 10, -4 }, { -23228, 10, -4 }, { -25976, 10, -4 }, { -36433, 10, -4 }, { 5117, 10, -4 }, { 26343, 10, -4 }, { 15778, 10, -4 }, { 1697, 10, -3 }, { 13525, 10, -4 }, { 10381, 10, -4 }, { 3559, 10, -4 }, { -4954, 10, -4 }, { -8341, 10, -4 }, { -1144, 10, -3 }, { -10308, 10, -4 }, { -27333, 10, -4 }, { -13667, 10, -4 }, { -28567, 10, -4 } }, z { { 839, 10, -3 }, { -9929, 10, -4 }, { -3232, 10, -4 }, { -3829, 10, -4 }, { -926, 10, -4 }, { 972, 10, -4 }, { -536, 10, -4 }, { 12187, 10, -4 }, { -12288, 10, -4 }, { 371, 10, -4 }, { 13564, 10, -4 }, { -10934, 10, -4 }, { -11536, 10, -4 }, { 12747, 10, -4 }, { -4358, 10, -4 }, { -861, 10, -4 }, { -12533, 10, -4 }, { 12115, 10, -4 }, { 1117, 10, -4 }, { -137, 10, -2 }, { 10347, 10, -4 }, { -296, 10, -4 }, { 13148, 10, -4 }, { 3706, 10, -4 }, { 21878, 10, -4 }, { 10481, 10, -4 }, { -20077, 10, -4 }, { -16037, 10, -4 }, { 1826, 10, -4 }, { 1713, 10, -3 }, { 21282, 10, -4 }, { -20469, 10, -4 }, { -895, 10, -3 }, { -11606, 10, -4 }, { -21571, 10, -4 }, { -9935, 10, -4 }, { 16564, 10, -4 }, { 20502, 10, -4 }, { 11409, 10, -4 }, { -13989, 10, -4 }, { 3227, 10, -4 }, { -542, 10, -3 }, { -8586, 10, -4 }, { 598, 10, -4 }, { -21979, 10, -4 }, { -10912, 10, -4 }, { 1528, 10, -3 }, { 20169, 10, -4 }, { -9176, 10, -4 }, { -21554, 10, -4 }, { -16573, 10, -4 }, { 818, 10, -3 }, { 19683, 10, -4 }, { 12257, 10, -4 }, { 20393, 10, -4 }, { 16606, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D9A9800000001" }, { 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 { 452783, 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 { 35573, 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 { "10074138 170 17487067652045079081", "10498660 4 11818994084374544548", "10622 236 17678724649517345394", "10928967 22 18411423937831756267", "10968037 57 18411420631217933377", "11036077 4 18130517332050795281", "11315621 136 18186804703525139150", "11796584 16 18266176124388766532", "11809386 21 18187923937357811097", "12633257 1 17558849488324243183", "12760667 363 18413387657683756215", "13103583 49 17917445193484874945", "13690498 29 18040436555641241013", "14123256 34 18271535225714586678", "1420 369 18270964647708947033", "14251740 57 18342454863924959640", "14251751 18 18410853240115542002", "14347329 18 8502651506929257742", "14848178 5 18410005550530067665", "14848178 96 8430332224501793309", "14866123 147 18341336605150273113", "14910302 57 18041548217879216461", "14950920 106 16486972938129104099", "15163728 17 10881396526062342425", "15183329 4 14851605436954102602", "15188451 53 17704346684958713383", "15519825 34 14907602584994141863", "15537594 2 18266469895714511695", "15728490 51 18411978075577389790", "17627616 140 17969778571102366083", "17780758 139 17917996040346939569", "17857418 61 18410856559756087518", "19377110 9 14692275296429163989", "193927 3 18343025484141416932", "20028762 73 18342454820949725070", "20281475 54 18411142454338983489", "20403669 9 18341897428535557759", "21033648 29 14476698368530163041", "21401589 2 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"2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44665, 10, -2 }, { 156, 10, -1 }, { 31, 10, -1 }, { 144, 10, -2 }, { 78, 10, -1 }, { 31, 10, -2 }, { -6, 10, -2 }, { 1416, 10, -2 }, { 114, 10, -2 }, { -83, 10, -2 }, { -27, 10, -2 }, { 1, 10, -2 }, { 12, 10, -2 }, { -37, 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 { 896614, 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 { 2599, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 58, 85, 27, 14, 34, 84, 43, 67, 4, 65, 37, 33, 30, 81, 107, 79, 106, 68, 46, 35, 53, 77, 36, 20, 93, 78, 18, 24, 71, 57, 16, 92, 8, 31, 99, 82, 109, 17, 25, 61, 105, 5, 41, 96, 48, 51, 98, 7, 64, 3, 94, 72, 49, 100, 103, 52, 74, 90, 102, 39, 66, 97, 63, 11, 75, 70, 26, 29, 87, 86, 23, 54, 76, 50, 91, 10, 95, 101, 42, 19, 88, 32, 80, 108, 45, 2, 44, 13, 21, 89, 62, 15, 38, 9, 104, 40, 60, 12, 22, 47, 83, 59, 69, 73, 6, 55, 56, 28 } } } } }, 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 { "14", "1 -0.57", "10 0.3", "16 0.3", "19 0.69", "2 -0.57", "20 0.3", "21 0.3", "22 0.57", "23 0.06", "3 -0.73", "4 -0.73", "43 0.37", "49 0.37", "5 -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 { 84, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "4 7 13 14 15 hydrophobe", "6 5 16 17 18 20 21 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 23, 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 3 } } }