PC-Compound ::= { id { id cid 4505212 }, 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 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 30, 32, 33, 33, 33 }, aid2 { 31, 26, 4, 7, 10, 9, 20, 26, 53, 34, 11, 35, 36, 9, 10, 13, 12, 37, 14, 15, 16, 17, 19, 38, 22, 39, 23, 40, 27, 41, 28, 42, 21, 24, 25, 26, 34, 29, 30, 33, 43, 44, 31, 45, 31, 46, 29, 47, 30, 48, 32, 51, 32, 52, 49, 50, 54, 55, 56, 57 }, order { single, double, single, single, single, double, single, single, single, triple, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 8, lbottom 38, right 19, rtop 26, rbottom 34, parity any, type planar } }, 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 }, conformers { { x { { -64328, 10, -4 }, { 29007, 10, -4 }, { -32541, 10, -4 }, { -3454, 10, -3 }, { 33415, 10, -4 }, { 2354, 10, -4 }, { -43843, 10, -4 }, { -12318, 10, -4 }, { -22142, 10, -4 }, { -19406, 10, -4 }, { -48975, 10, -4 }, { -20091, 10, -4 }, { 1709, 10, -4 }, { -43835, 10, -4 }, { -58786, 10, -4 }, { -18376, 10, -4 }, { -19813, 10, -4 }, { 75066, 10, -4 }, { 1056, 10, -3 }, { 47527, 10, -4 }, { 89907, 10, -4 }, { -48596, 10, -4 }, { -63548, 10, -4 }, { 67829, 10, -4 }, { 68419, 10, -4 }, { 25269, 10, -4 }, { -16386, 10, -4 }, { -17823, 10, -4 }, { 53946, 10, -4 }, { 54536, 10, -4 }, { -58453, 10, -4 }, { -16109, 10, -4 }, { 9437, 10, -3 }, { 5994, 10, -4 }, { -40733, 10, -4 }, { -5164, 10, -3 }, { -16498, 10, -4 }, { 5776, 10, -4 }, { -36152, 10, -4 }, { -62819, 10, -4 }, { -18561, 10, -4 }, { -21131, 10, -4 }, { 94358, 10, -4 }, { 93935, 10, -4 }, { -4453, 10, -3 }, { -71229, 10, -4 }, { 72888, 10, -4 }, { 73955, 10, -4 }, { 48402, 10, -4 }, { 50192, 10, -4 }, { -15048, 10, -4 }, { -17605, 10, -4 }, { 29109, 10, -4 }, { -14558, 10, -4 }, { 90453, 10, -4 }, { 105295, 10, -4 }, { 90881, 10, -4 } }, y { { -42703, 10, -4 }, { 13622, 10, -4 }, { 1357, 10, -4 }, { 13343, 10, -4 }, { -907, 10, -3 }, { -25898, 10, -4 }, { -6384, 10, -4 }, { 8164, 10, -4 }, { 17502, 10, -4 }, { -2211, 10, -4 }, { -15487, 10, -4 }, { 30211, 10, -4 }, { 8787, 10, -4 }, { -28331, 10, -4 }, { -10923, 10, -4 }, { 41694, 10, -4 }, { 3107, 10, -3 }, { -9581, 10, -4 }, { -1465, 10, -4 }, { -9243, 10, -4 }, { -9759, 10, -4 }, { -36774, 10, -4 }, { -19364, 10, -4 }, { -21475, 10, -4 }, { 2483, 10, -4 }, { 1979, 10, -4 }, { 54036, 10, -4 }, { 43411, 10, -4 }, { -21304, 10, -4 }, { 2654, 10, -4 }, { -32289, 10, -4 }, { 54894, 10, -4 }, { -8013, 10, -4 }, { -14933, 10, -4 }, { -12123, 10, -4 }, { 548, 10, -4 }, { -11505, 10, -4 }, { 1888, 10, -3 }, { -31924, 10, -4 }, { -873, 10, -4 }, { 41197, 10, -4 }, { 22215, 10, -4 }, { -184, 10, -3 }, { -19175, 10, -4 }, { -46819, 10, -4 }, { -15734, 10, -4 }, { -30937, 10, -4 }, { 11814, 10, -4 }, { -30621, 10, -4 }, { 1239, 10, -3 }, { 62977, 10, -4 }, { 44081, 10, -4 }, { -18245, 10, -4 }, { 64503, 10, -4 }, { -16037, 10, -4 }, { -8197, 10, -4 }, { 1527, 10, -4 } }, z { { 24887, 10, -4 }, { -6076, 10, -4 }, { -13741, 10, -4 }, { -8, 10, -1 }, { -27, 10, -2 }, { -3443, 10, -4 }, { -18285, 10, -4 }, { -9071, 10, -4 }, { -5144, 10, -4 }, { -14622, 10, -4 }, { -7459, 10, -4 }, { 1221, 10, -4 }, { -7839, 10, -4 }, { -6315, 10, -4 }, { 1238, 10, -4 }, { -651, 10, -3 }, { 1514, 10, -3 }, { 1327, 10, -4 }, { -5863, 10, -4 }, { -1335, 10, -4 }, { 2756, 10, -4 }, { 3717, 10, -4 }, { 11269, 10, -4 }, { 2186, 10, -4 }, { -873, 10, -4 }, { -4913, 10, -4 }, { -321, 10, -4 }, { 21328, 10, -4 }, { 844, 10, -4 }, { -2216, 10, -4 }, { 1251, 10, -3 }, { 13598, 10, -4 }, { 17251, 10, -4 }, { -4545, 10, -4 }, { -27099, 10, -4 }, { -21675, 10, -4 }, { -19321, 10, -4 }, { -8273, 10, -4 }, { -13103, 10, -4 }, { 364, 10, -4 }, { -17372, 10, -4 }, { 21313, 10, -4 }, { -3399, 10, -4 }, { -118, 10, -3 }, { 4566, 10, -4 }, { 1805, 10, -3 }, { 3915, 10, -4 }, { -1542, 10, -4 }, { 1534, 10, -4 }, { -3889, 10, -4 }, { -634, 10, -3 }, { 32166, 10, -4 }, { -1916, 10, -4 }, { 18417, 10, -4 }, { 23594, 10, -4 }, { 17887, 10, -4 }, { 21346, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0044BE7C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 899729, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45672, 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 18198624342171703761", "11200772 48 7997966847605946401", "11756154 5 18408879667988360250", "12104220 1 18412545400942098955", "12106331 60 18410002222115640178", "12342043 65 17752487831472710059", "12539747 164 18116155467733737260", "12758862 11 18041825269424975037", "12788726 201 18125422130838045573", "13073987 5 18270112406518936102", "14068700 675 18187930615852627703", "15419008 47 18131345332703974328", "17686467 74 18410002261682955944", "18608769 82 18411976988418277714", "19309040 13 10666595969870054139", "20505436 4 14491853977220879887", "21796203 349 18123212335567612259", "21927370 108 18410020952436096905", "22956985 138 17977946018941281373", "249057 25 18114468877749172292", "2747138 104 18413105074589574538", "32027 91 18048595117484439439", "3383291 50 18260544554670573170", "3418910 222 18409737283570368524", "3552219 110 18188502353293663596", "4015057 19 14924235953289743295", "4144715 1 18126290740607591582", "58083652 198 18270678796498133013", "6376802 137 18336274521723292787", "9896288 288 18199190589947182437", "999808 66 18409446998866601974" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67578, 10, -2 }, { 2223, 10, -2 }, { 675, 10, -2 }, { 162, 10, -2 }, { 5081, 10, -2 }, { 957, 10, -2 }, { 72, 10, -2 }, { -2695, 10, -2 }, { 878, 10, -2 }, { -1334, 10, -2 }, { 417, 10, -2 }, { -226, 10, -2 }, { -3, 10, -2 }, { 14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1463074, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3698, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 50, 18, 60, 29, 37, 53, 12, 22, 43, 68, 71, 69, 26, 33, 30, 56, 11, 41, 40, 49, 34, 35, 25, 36, 62, 38, 65, 24, 31, 2, 7, 74, 55, 66, 51, 14, 42, 39, 21, 67, 16, 73, 48, 72, 52, 20, 13, 28, 70, 61, 10, 5, 63, 47, 6, 32, 45, 23, 17, 58, 54, 64, 27, 15, 19, 57, 44, 59, 4, 46, 9, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "49", "1 -0.18", "10 -0.3", "11 -0.14", "12 0.05", "13 -0.1", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.08", "2 -0.57", "20 0.12", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.62", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.31", "30 -0.15", "31 0.18", "32 -0.15", "34 0.49", "37 0.15", "38 0.15", "39 0.15", "4 -0.71", "40 0.15", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "54 0.15", "6 -0.56", "7 0.4", "8 -0.05", "9 0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 2 acceptor", "1 33 hydrophobe", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 3 4 8 9 10 rings", "6 11 14 15 22 23 31 rings", "6 12 16 17 27 28 32 rings", "6 18 20 24 25 29 30 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } }