PC-Compounds ::= { { id { id cid 67218627 }, 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 }, element { f, f, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 34, 34, 14, 16, 21, 34, 13, 16, 45, 14, 15, 46, 17, 25, 48, 10, 11, 35, 36, 12, 37, 38, 13, 39, 40, 14, 41, 42, 43, 44, 17, 19, 18, 20, 21, 23, 22, 47, 24, 49, 26, 24, 50, 27, 52, 51, 29, 30, 28, 53, 28, 54, 55, 31, 56, 32, 57, 33, 58, 33, 59, 60, 61 }, order { single, single, 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, double, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 36981, 10, -4 }, { 4698, 10, -3 }, { 20614, 10, -4 }, { -3713, 10, -4 }, { 25183, 10, -4 }, { 191, 10, -2 }, { 1757, 10, -4 }, { -21459, 10, -4 }, { 29747, 10, -4 }, { 17002, 10, -4 }, { 31791, 10, -4 }, { 14912, 10, -4 }, { 20539, 10, -4 }, { 12934, 10, -4 }, { -3343, 10, -4 }, { 6901, 10, -4 }, { -14701, 10, -4 }, { 7037, 10, -4 }, { 3174, 10, -4 }, { -19543, 10, -4 }, { 16155, 10, -4 }, { -1667, 10, -4 }, { -2107, 10, -4 }, { -13025, 10, -4 }, { -34942, 10, -4 }, { 16129, 10, -4 }, { -2132, 10, -4 }, { 6986, 10, -4 }, { -38204, 10, -4 }, { -45049, 10, -4 }, { -51576, 10, -4 }, { -5842, 10, -3 }, { -61683, 10, -4 }, { 37644, 10, -4 }, { 29465, 10, -4 }, { 38397, 10, -4 }, { 8235, 10, -4 }, { 17669, 10, -4 }, { 32627, 10, -4 }, { 41325, 10, -4 }, { 6097, 10, -4 }, { 2349, 10, -3 }, { 2291, 10, -3 }, { 11001, 10, -4 }, { 27564, 10, -4 }, { -3727, 10, -4 }, { 11998, 10, -4 }, { -1526, 10, -3 }, { -28205, 10, -4 }, { 341, 10, -3 }, { -16751, 10, -4 }, { -9269, 10, -4 }, { 22839, 10, -4 }, { -926, 10, -3 }, { 6912, 10, -4 }, { -3044, 10, -3 }, { -42821, 10, -4 }, { -54117, 10, -4 }, { -66295, 10, -4 }, { -72094, 10, -4 }, { 41071, 10, -4 } }, y { { -14351, 10, -4 }, { -4652, 10, -4 }, { 22993, 10, -4 }, { 631, 10, -4 }, { -9505, 10, -4 }, { 296, 10, -3 }, { 18595, 10, -4 }, { 6062, 10, -4 }, { 26761, 10, -4 }, { 34905, 10, -4 }, { 24058, 10, -4 }, { 38105, 10, -4 }, { 15718, 10, -4 }, { 2579, 10, -3 }, { 6629, 10, -4 }, { -3643, 10, -4 }, { 5, 10, -2 }, { -16634, 10, -4 }, { 967, 10, -4 }, { -1129, 10, -3 }, { -19024, 10, -4 }, { -10825, 10, -4 }, { -26514, 10, -4 }, { -16954, 10, -4 }, { 586, 10, -3 }, { -31294, 10, -4 }, { -38786, 10, -4 }, { -41177, 10, -4 }, { 6438, 10, -4 }, { 5083, 10, -4 }, { 6241, 10, -4 }, { 4884, 10, -4 }, { 5464, 10, -4 }, { -13994, 10, -4 }, { 17355, 10, -4 }, { 32368, 10, -4 }, { 29655, 10, -4 }, { 44364, 10, -4 }, { 33536, 10, -4 }, { 18784, 10, -4 }, { 44525, 10, -4 }, { 43721, 10, -4 }, { 13632, 10, -4 }, { 21077, 10, -4 }, { -1694, 10, -4 }, { 22427, 10, -4 }, { 5038, 10, -4 }, { 10392, 10, -4 }, { -16444, 10, -4 }, { -1526, 10, -3 }, { -26173, 10, -4 }, { -24859, 10, -4 }, { -33473, 10, -4 }, { -46476, 10, -4 }, { -50706, 10, -4 }, { 7058, 10, -4 }, { 486, 10, -3 }, { 6697, 10, -4 }, { 4334, 10, -4 }, { 5323, 10, -4 }, { -23603, 10, -4 } }, z { { 1729, 10, -3 }, { 592, 10, -4 }, { 26123, 10, -4 }, { -27065, 10, -4 }, { -1418, 10, -4 }, { -23554, 10, -4 }, { 12847, 10, -4 }, { 204, 10, -3 }, { -9027, 10, -4 }, { -6574, 10, -4 }, { -23965, 10, -4 }, { 8223, 10, -4 }, { -3, 10, 0 }, { 16978, 10, -4 }, { 18423, 10, -4 }, { -22599, 10, -4 }, { 13133, 10, -4 }, { -15394, 10, -4 }, { 29379, 10, -4 }, { 18797, 10, -4 }, { -5113, 10, -4 }, { 35044, 10, -4 }, { -19044, 10, -4 }, { 29752, 10, -4 }, { -1964, 10, -4 }, { 1519, 10, -4 }, { -12412, 10, -4 }, { -213, 10, -3 }, { -15514, 10, -4 }, { 7616, 10, -4 }, { -19483, 10, -4 }, { 3648, 10, -4 }, { -9903, 10, -4 }, { 3754, 10, -4 }, { -3446, 10, -4 }, { -5278, 10, -4 }, { -10457, 10, -4 }, { -1209, 10, -3 }, { -29411, 10, -4 }, { -25249, 10, -4 }, { 9393, 10, -4 }, { 12107, 10, -4 }, { -40497, 10, -4 }, { -30013, 10, -4 }, { -20424, 10, -4 }, { 5204, 10, -4 }, { 34088, 10, -4 }, { -474, 10, -3 }, { 14742, 10, -4 }, { 43561, 10, -4 }, { 3412, 10, -3 }, { -2705, 10, -3 }, { 9773, 10, -4 }, { -15244, 10, -4 }, { 308, 10, -3 }, { -23088, 10, -4 }, { 18248, 10, -4 }, { -30032, 10, -4 }, { 11108, 10, -4 }, { -12992, 10, -4 }, { -244, 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 "0401ACC300000002" }, { 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 { 102947, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55823, 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 { "10721379 63 17775008951660286625", "11578080 2 17680180574484144433", "12156800 1 17838037565983423856", "12597179 24 17968947520778773837", "12608794 3 17480525700078158690", "14068700 675 17982460295546438294", "14747281 78 18338253647001777209", "15439362 3 18058434564371457665", "15664445 248 13901903444708823627", "161222 10 16845579695005231959", "17492 54 18131068238488630938", "20764821 26 18129364060317796999", "21857420 4 17980746148503348301", "22121540 332 17316443324433114404", "238 59 18200332020561613005", "35225 105 17755588491814996284", "44802255 64 16886439905357105828", "513532 50 17678431136052654909", "550186 7 17026307679313761845", "57527452 28 17846492596080301486" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65261, 10, -2 }, { 82, 10, -1 }, { 446, 10, -2 }, { 364, 10, -2 }, { 1311, 10, -2 }, { 112, 10, -2 }, { 116, 10, -2 }, { -385, 10, -2 }, { -302, 10, -2 }, { -454, 10, -2 }, { -65, 10, -2 }, { -64, 10, -2 }, { -14, 10, -2 }, { 13, 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 { 1381617, 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 { 3624, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 25, 97, 24, 7, 89, 141, 66, 147, 152, 145, 3, 63, 81, 76, 90, 62, 128, 59, 1, 19, 88, 26, 99, 13, 42, 68, 112, 166, 91, 95, 142, 148, 163, 27, 113, 86, 157, 132, 161, 4, 52, 43, 74, 18, 70, 120, 135, 139, 9, 73, 31, 55, 162, 65, 46, 119, 156, 5, 104, 107, 133, 122, 37, 11, 12, 114, 32, 51, 53, 158, 121, 93, 20, 85, 44, 101, 94, 71, 29, 49, 143, 75, 108, 131, 138, 17, 159, 83, 35, 56, 111, 123, 116, 69, 16, 137, 48, 61, 15, 130, 151, 117, 146, 126, 129, 22, 154, 47, 14, 103, 39, 34, 67, 105, 82, 160, 98, 50, 33, 127, 8, 92, 106, 77, 6, 80, 109, 64, 136, 134, 87, 153, 79, 23, 30, 140, 57, 118, 36, 72, 40, 125, 124, 21, 110, 165, 144, 149, 58, 38, 102, 28, 155, 84, 60, 96, 164, 150, 45, 54, 10, 115, 100, 78, 41 } } } } }, 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 { "47", "1 -0.34", "12 0.06", "13 0.3", "14 0.57", "15 0.12", "16 0.54", "17 0.1", "18 0.09", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.1", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.96", "4 -0.57", "45 0.37", "46 0.37", "47 0.15", "48 0.4", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "7 -0.55", "8 -0.6" } }, { 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 { 14, 10, 0 } }, { 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 cation", "1 8 donor", "4 9 10 11 12 hydrophobe", "6 15 17 19 20 22 24 rings", "6 18 21 23 26 27 28 rings", "6 25 29 30 31 32 33 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 6 } } }