PC-Compounds ::= { { id { id cid 69949604 }, 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, 61, 62, 63, 64, 65, 66, 67 }, element { o, o, o, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 21, 31, 33, 32, 34, 12, 13, 16, 14, 19, 20, 20, 26, 20, 27, 27, 60, 61, 10, 11, 14, 15, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 43, 44, 17, 18, 21, 45, 46, 22, 47, 23, 48, 49, 50, 51, 25, 24, 52, 24, 53, 54, 55, 56, 57, 28, 29, 28, 30, 31, 58, 32, 59, 32, 62, 63, 64, 65, 66, 67 }, order { double, single, single, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -75347, 10, -4 }, { 52739, 10, -4 }, { 61997, 10, -4 }, { -48434, 10, -4 }, { -532, 10, -3 }, { 13781, 10, -4 }, { 10464, 10, -4 }, { 26422, 10, -4 }, { -21413, 10, -4 }, { -33789, 10, -4 }, { -27185, 10, -4 }, { -43584, 10, -4 }, { -37363, 10, -4 }, { -13357, 10, -4 }, { -11859, 10, -4 }, { -58136, 10, -4 }, { -9128, 10, -4 }, { -5953, 10, -4 }, { -1011, 10, -3 }, { 6903, 10, -4 }, { -71644, 10, -4 }, { -495, 10, -4 }, { 2683, 10, -4 }, { 5411, 10, -4 }, { -80584, 10, -4 }, { 25493, 10, -4 }, { 22236, 10, -4 }, { 3029, 10, -3 }, { 3328, 10, -3 }, { 42551, 10, -4 }, { 45484, 10, -4 }, { 50128, 10, -4 }, { 50183, 10, -4 }, { 73656, 10, -4 }, { -30753, 10, -4 }, { -39174, 10, -4 }, { -324, 10, -2 }, { -19466, 10, -4 }, { -38799, 10, -4 }, { -5198, 10, -3 }, { -41353, 10, -4 }, { -32967, 10, -4 }, { -7359, 10, -4 }, { -2035, 10, -3 }, { -54958, 10, -4 }, { -59704, 10, -4 }, { -12739, 10, -4 }, { -7971, 10, -4 }, { -19404, 10, -4 }, { -11941, 10, -4 }, { -2641, 10, -4 }, { 1785, 10, -4 }, { 729, 10, -3 }, { 12184, 10, -4 }, { -82279, 10, -4 }, { -90218, 10, -4 }, { -75912, 10, -4 }, { 29811, 10, -4 }, { 46378, 10, -4 }, { 36286, 10, -4 }, { 20003, 10, -4 }, { 39784, 10, -4 }, { 52346, 10, -4 }, { 56741, 10, -4 }, { 82295, 10, -4 }, { 75143, 10, -4 }, { 72869, 10, -4 } }, y { { 1751, 10, -4 }, { -19854, 10, -4 }, { -5695, 10, -4 }, { 769, 10, -4 }, { 20993, 10, -4 }, { 7483, 10, -4 }, { 25198, 10, -4 }, { 29366, 10, -4 }, { 3123, 10, -4 }, { -3305, 10, -4 }, { 1331, 10, -3 }, { -9414, 10, -4 }, { 704, 10, -3 }, { 11038, 10, -4 }, { -7423, 10, -4 }, { -4994, 10, -4 }, { -7399, 10, -4 }, { -16975, 10, -4 }, { 34854, 10, -4 }, { 17742, 10, -4 }, { -5962, 10, -4 }, { -16927, 10, -4 }, { -26505, 10, -4 }, { -2648, 10, -3 }, { -1715, 10, -3 }, { 4331, 10, -4 }, { 21779, 10, -4 }, { 11405, 10, -4 }, { -6122, 10, -4 }, { 8022, 10, -4 }, { -9547, 10, -4 }, { -2469, 10, -4 }, { -32859, 10, -4 }, { 875, 10, -4 }, { -11037, 10, -4 }, { 4279, 10, -4 }, { 21363, 10, -4 }, { 18096, 10, -4 }, { -1775, 10, -3 }, { -13625, 10, -4 }, { 15165, 10, -4 }, { -177, 10, -4 }, { 4748, 10, -4 }, { 16059, 10, -4 }, { -1482, 10, -3 }, { 15, 10, -2 }, { 123, 10, -4 }, { -17302, 10, -4 }, { 36145, 10, -4 }, { 38208, 10, -4 }, { 41481, 10, -4 }, { -16803, 10, -4 }, { -33938, 10, -4 }, { -33859, 10, -4 }, { -16203, 10, -4 }, { -1659, 10, -3 }, { -26766, 10, -4 }, { -11764, 10, -4 }, { 13317, 10, -4 }, { 31378, 10, -4 }, { 36592, 10, -4 }, { -35757, 10, -4 }, { -33165, 10, -4 }, { -39971, 10, -4 }, { -2799, 10, -4 }, { -1385, 10, -4 }, { 11694, 10, -4 } }, z { { 2608, 10, -4 }, { 10509, 10, -4 }, { -11529, 10, -4 }, { -3731, 10, -4 }, { 12837, 10, -4 }, { 12124, 10, -4 }, { -3871, 10, -4 }, { -20652, 10, -4 }, { 8839, 10, -4 }, { 15736, 10, -4 }, { -1412, 10, -4 }, { 5654, 10, -4 }, { -1104, 10, -3 }, { 19387, 10, -4 }, { 286, 10, -3 }, { -13032, 10, -4 }, { -10819, 10, -4 }, { 11133, 10, -4 }, { 12523, 10, -4 }, { 6713, 10, -4 }, { -6237, 10, -4 }, { -16223, 10, -4 }, { 5728, 10, -4 }, { -7951, 10, -4 }, { -1094, 10, -3 }, { 6323, 10, -4 }, { -9438, 10, -4 }, { -4822, 10, -4 }, { 1123, 10, -3 }, { -10806, 10, -4 }, { 5334, 10, -4 }, { -5696, 10, -4 }, { 524, 10, -3 }, { -658, 10, -3 }, { 22893, 10, -4 }, { 21594, 10, -4 }, { 3954, 10, -4 }, { -7532, 10, -4 }, { 355, 10, -4 }, { 11316, 10, -4 }, { -17253, 10, -4 }, { -17956, 10, -4 }, { 26065, 10, -4 }, { 26213, 10, -4 }, { -16707, 10, -4 }, { -21735, 10, -4 }, { -17697, 10, -4 }, { 21799, 10, -4 }, { 18167, 10, -4 }, { 226, 10, -3 }, { 17034, 10, -4 }, { -26842, 10, -4 }, { 12167, 10, -4 }, { -12148, 10, -4 }, { -21695, 10, -4 }, { -5796, 10, -4 }, { -8677, 10, -4 }, { 19874, 10, -4 }, { -19489, 10, -4 }, { -21705, 10, -4 }, { -23704, 10, -4 }, { 7059, 10, -4 }, { -5485, 10, -4 }, { 10336, 10, -4 }, { -12185, 10, -4 }, { 4026, 10, -4 }, { -8047, 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 "042B58A400000001" }, { 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 { 1454831, 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 { 50783, 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 { "10165383 225 15574711404959631938", "11513181 2 17771076999021052502", "11578080 2 17606105188205518037", "11828532 37 15625363788712846471", "12011746 2 18040718077872959119", "12166972 35 18411133636707542077", "12422481 6 17840046060411036642", "12788726 201 18271814476051127952", "13782708 43 18335698403954386619", "14040221 8 18339630150625212621", "14068700 675 18272651229600424712", "14294032 229 17773050657058890033", "14955137 171 17632288034596344011", "15183329 4 17967532367709434417", "15849732 13 18341611538305833142", "17349148 13 18202007615978370904", "20028762 73 17632578262067889143", "20691752 17 17974876998383251158", "20771845 140 16917066677179520943", "21033648 29 15792018942934336617", "21344244 246 18341616979676930926", "21781051 124 18269559497935743847", "221357 26 17821723935953335869", "23522609 53 18197523855750225873", "23559900 14 17822291331608988201", "24893992 56 18272367612621573135", "3004659 81 18408321107332993544", "3383291 50 18343587352259529766", "3633792 109 18408323297761305980", "463206 1 18200866379255348735", "484989 97 18192155004468705851", "57527452 28 16845578629473515470", "58260988 393 13470422058055944947", "59755656 215 18272654528245766079", "6669772 16 18056462083481505568" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65719, 10, -2 }, { 1629, 10, -2 }, { 315, 10, -2 }, { 162, 10, -2 }, { 1372, 10, -2 }, { 47, 10, -2 }, { 3, 10, -2 }, { -743, 10, -2 }, { 543, 10, -2 }, { -215, 10, -2 }, { -19, 10, -2 }, { 6, 10, -2 }, { 34, 10, -2 }, { -188, 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 { 1412161, 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 { 3621, 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 { 1, 107, 7, 69, 110, 29, 91, 62, 38, 46, 25, 45, 59, 94, 52, 70, 17, 115, 18, 100, 64, 99, 90, 56, 112, 106, 117, 61, 31, 79, 118, 84, 60, 37, 74, 78, 116, 109, 83, 13, 101, 98, 113, 104, 34, 114, 48, 105, 66, 35, 28, 26, 88, 77, 111, 93, 95, 68, 39, 73, 81, 22, 119, 82, 21, 57, 75, 51, 120, 96, 23, 71, 9, 32, 43, 19, 8, 55, 3, 80, 102, 63, 85, 49, 50, 58, 92, 36, 12, 54, 24, 30, 86, 76, 89, 16, 6, 20, 108, 103, 72, 53, 67, 15, 27, 42, 41, 87, 2, 33, 40, 47, 11, 14, 97, 65, 5, 10, 44, 4 } } } } }, 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", "12 0.27", "13 0.27", "14 0.37", "15 -0.14", "16 0.33", "17 -0.15", "18 -0.15", "19 0.37", "2 -0.36", "20 0.72", "21 0.45", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.06", "26 0.31", "27 0.41", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.08", "33 0.28", "34 0.28", "4 -0.81", "47 0.15", "48 0.15", "5 -0.84", "52 0.15", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 -0.62", "60 0.4", "61 0.4", "7 -0.62", "8 -0.9", "9 0.14" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 8 donor", "4 5 6 7 20 cation", "6 15 17 18 22 23 24 rings", "6 26 28 29 30 31 32 rings", "6 4 9 10 11 12 13 rings", "6 6 7 20 26 27 28 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 9 } } }