PC-Compounds ::= { { id { id cid 68861910 }, 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 }, element { br, o, o, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 27, 20, 28, 21, 29, 13, 14, 43, 14, 18, 16, 18, 8, 9, 13, 30, 10, 31, 32, 11, 33, 34, 12, 35, 36, 12, 37, 38, 39, 40, 41, 42, 15, 16, 17, 19, 20, 44, 22, 21, 45, 21, 23, 24, 25, 46, 26, 47, 27, 48, 27, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, double, 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, single, single, single, single, double, double, single, single, single, double, single, double, 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 }, conformers { { x { { 76691, 10, -4 }, { -43168, 10, -4 }, { -26351, 10, -4 }, { -12266, 10, -4 }, { 8892, 10, -4 }, { 11495, 10, -4 }, { -20263, 10, -4 }, { -16208, 10, -4 }, { -29594, 10, -4 }, { -10649, 10, -4 }, { -24033, 10, -4 }, { -20218, 10, -4 }, { -803, 10, -3 }, { -4379, 10, -4 }, { -10417, 10, -4 }, { -1804, 10, -4 }, { -24307, 10, -4 }, { 16121, 10, -4 }, { -7481, 10, -4 }, { -29709, 10, -4 }, { -21284, 10, -4 }, { 30371, 10, -4 }, { 36966, 10, -4 }, { 37584, 10, -4 }, { 50772, 10, -4 }, { 51391, 10, -4 }, { 57984, 10, -4 }, { -51078, 10, -4 }, { -17025, 10, -4 }, { -259, 10, -2 }, { -8861, 10, -4 }, { -25038, 10, -4 }, { -39147, 10, -4 }, { -32017, 10, -4 }, { -8828, 10, -4 }, { -951, 10, -4 }, { -15291, 10, -4 }, { -31537, 10, -4 }, { -29292, 10, -4 }, { -15618, 10, -4 }, { -2141, 10, -4 }, { -1514, 10, -4 }, { -19932, 10, -4 }, { -30585, 10, -4 }, { -495, 10, -4 }, { 31505, 10, -4 }, { 32621, 10, -4 }, { 55757, 10, -4 }, { 56865, 10, -4 }, { -61514, 10, -4 }, { -48691, 10, -4 }, { -50429, 10, -4 }, { -22784, 10, -4 }, { -11823, 10, -4 }, { -10111, 10, -4 } }, y { { -1787, 10, -4 }, { 26105, 10, -4 }, { 4708, 10, -3 }, { -13419, 10, -4 }, { -4711, 10, -4 }, { 1842, 10, -3 }, { -36332, 10, -4 }, { -51145, 10, -4 }, { -3335, 10, -3 }, { -55969, 10, -4 }, { -38182, 10, -4 }, { -52943, 10, -4 }, { -27123, 10, -4 }, { -2565, 10, -4 }, { 9707, 10, -4 }, { 20218, 10, -4 }, { 11703, 10, -4 }, { 6055, 10, -4 }, { 32653, 10, -4 }, { 24234, 10, -4 }, { 34719, 10, -4 }, { 4211, 10, -4 }, { 6512, 10, -4 }, { 124, 10, -4 }, { 4725, 10, -4 }, { -1665, 10, -4 }, { 635, 10, -4 }, { 14816, 10, -4 }, { 57273, 10, -4 }, { -34375, 10, -4 }, { -53002, 10, -4 }, { -57176, 10, -4 }, { -38469, 10, -4 }, { -22687, 10, -4 }, { -66766, 10, -4 }, { -51244, 10, -4 }, { -32198, 10, -4 }, { -36622, 10, -4 }, { -59002, 10, -4 }, { -55878, 10, -4 }, { -2857, 10, -3 }, { -29567, 10, -4 }, { -11547, 10, -4 }, { 3288, 10, -4 }, { 4052, 10, -3 }, { 9671, 10, -4 }, { -1686, 10, -4 }, { 6553, 10, -4 }, { -4848, 10, -4 }, { 1813, 10, -3 }, { 11328, 10, -4 }, { 6819, 10, -4 }, { 66413, 10, -4 }, { 54927, 10, -4 }, { 59457, 10, -4 } }, z { { -2111, 10, -4 }, { 2192, 10, -4 }, { -4827, 10, -4 }, { 9435, 10, -4 }, { 5133, 10, -4 }, { -11, 10, -2 }, { 8324, 10, -4 }, { 8474, 10, -4 }, { -3503, 10, -4 }, { -4913, 10, -4 }, { -16886, 10, -4 }, { -16403, 10, -4 }, { 8332, 10, -4 }, { 586, 10, -3 }, { 3271, 10, -4 }, { -279, 10, -4 }, { 4097, 10, -4 }, { 1651, 10, -4 }, { -2946, 10, -4 }, { 138, 10, -3 }, { -2145, 10, -4 }, { 766, 10, -4 }, { -11308, 10, -4 }, { 11984, 10, -4 }, { -12167, 10, -4 }, { 11127, 10, -4 }, { -949, 10, -4 }, { 5876, 10, -4 }, { -8366, 10, -4 }, { 17554, 10, -4 }, { 16397, 10, -4 }, { 10962, 10, -4 }, { -1717, 10, -4 }, { -4162, 10, -4 }, { -4427, 10, -4 }, { -686, 10, -3 }, { -19697, 10, -4 }, { -24723, 10, -4 }, { -15258, 10, -4 }, { -25906, 10, -4 }, { -794, 10, -4 }, { 16806, 10, -4 }, { 15812, 10, -4 }, { 6741, 10, -4 }, { -5653, 10, -4 }, { -20167, 10, -4 }, { 2149, 10, -3 }, { -21651, 10, -4 }, { 19961, 10, -4 }, { 6058, 10, -4 }, { 15982, 10, -4 }, { -1582, 10, -4 }, { -10162, 10, -4 }, { -17716, 10, -4 }, { -155, 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 "041ABFD600000007" }, { 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 { 1028628, 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 { 50928, 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 { "102385 1 18051978322662042081", "10290309 65 18050853217081133601", "10411042 1 18048321333886593642", "10483366 6 18339631335366617223", "10940486 97 18261683631858411140", "11049842 53 17540568745760175068", "11297010 23 17397529919291014596", "11763715 3 17974308800053504828", "12107183 9 17836107919589923419", "12236239 1 17531534157836902168", "12553582 1 18047196529460266210", "12788726 201 18262507186883159754", "13540713 4 17178291699249997129", "13690498 29 18194424362387629158", "13757389 114 18336557031898320204", "138480 1 16823897037541493906", "13911987 19 18188478083003452549", "140371 6 17472133354929486168", "14659021 117 18340190999257866002", "14674994 50 18201448033596185043", "14790565 3 18120374255147491144", "14844126 61 18335706069848291042", "14866123 147 18410857693859984835", "15042514 8 18336553801734247145", "15131766 46 15070911956082506566", "15230672 131 18192155885649476158", "15439362 3 17182777671693157964", "15927050 60 18267020562072581074", "15968369 26 17616250278114425423", "16087824 20 18408324381268931689", "16989713 51 18129667547355146310", "17539 30 18339640156580044230", "18470217 77 18124287619295415544", "21033648 29 18268415846876579816", "21133410 171 17473206332936051538", "21133410 32 15144062576490466434", "21344244 181 18057619667430798927", "21703447 108 18124022701628204944", "23536364 44 18191848214764796967", "23929065 36 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-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 { 1231571, 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 { 3277, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 7, 29, 25, 22, 16, 19, 21, 10, 24, 36, 30, 33, 26, 12, 9, 28, 4, 27, 14, 17, 1, 18, 31, 5, 20, 23, 3, 8, 2, 32, 34, 6, 11, 35, 15, 13 } } } } }, 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 { "28", "1 -0.11", "13 0.37", "14 0.41", "16 0.31", "17 -0.15", "18 0.62", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.11", "28 0.28", "29 0.28", "3 -0.36", "4 -0.87", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "6 -0.62" } }, { 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 { 72, 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 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 4 5 14 cation", "3 5 6 18 cation", "6 15 16 17 19 20 21 rings", "6 22 23 24 25 26 27 rings", "6 5 6 14 15 16 18 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 29, 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 } } }