PC-Compounds ::= { { id { id cid 68840057 }, 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 }, element { br, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 18, 9, 13, 4, 5, 19, 20, 7, 8, 12, 21, 22, 7, 9, 10, 23, 11, 24, 25, 26, 11, 27, 28, 29, 30, 31, 14, 15, 16, 32, 17, 33, 18, 34, 18, 35 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 68429, 10, -4 }, { 874, 10, -3 }, { -4347, 10, -3 }, { -34183, 10, -4 }, { -44889, 10, -4 }, { -11888, 10, -4 }, { -20575, 10, -4 }, { -39106, 10, -4 }, { 2665, 10, -4 }, { -16811, 10, -4 }, { -30419, 10, -4 }, { -54631, 10, -4 }, { 22259, 10, -4 }, { 29371, 10, -4 }, { 2891, 10, -3 }, { 43136, 10, -4 }, { 42675, 10, -4 }, { 49788, 10, -4 }, { -53329, 10, -4 }, { -39946, 10, -4 }, { -3511, 10, -3 }, { -48352, 10, -4 }, { -1672, 10, -3 }, { -49683, 10, -4 }, { 372, 10, -3 }, { 72, 10, -2 }, { -1017, 10, -3 }, { -3425, 10, -3 }, { -55423, 10, -4 }, { -51286, 10, -4 }, { -64615, 10, -4 }, { 24875, 10, -4 }, { 2342, 10, -3 }, { 48538, 10, -4 }, { 47705, 10, -4 } }, y { { -7173, 10, -4 }, { 777, 10, -4 }, { -8897, 10, -4 }, { 1966, 10, -4 }, { -19845, 10, -4 }, { 11216, 10, -4 }, { 1055, 10, -4 }, { 13039, 10, -4 }, { 10242, 10, -4 }, { 2229, 10, -3 }, { 23199, 10, -4 }, { -30712, 10, -4 }, { -1029, 10, -4 }, { 6252, 10, -4 }, { -10144, 10, -4 }, { 4425, 10, -4 }, { -11973, 10, -4 }, { -4689, 10, -4 }, { -4638, 10, -4 }, { -13322, 10, -4 }, { -24381, 10, -4 }, { -15455, 10, -4 }, { -7586, 10, -4 }, { 13859, 10, -4 }, { 7148, 10, -4 }, { 20156, 10, -4 }, { 30277, 10, -4 }, { 31814, 10, -4 }, { -38364, 10, -4 }, { -3557, 10, -3 }, { -26565, 10, -4 }, { 13456, 10, -4 }, { -15842, 10, -4 }, { 10165, 10, -4 }, { -19114, 10, -4 } }, z { { -2363, 10, -4 }, { 3443, 10, -4 }, { -7455, 10, -4 }, { -3197, 10, -4 }, { 3214, 10, -4 }, { -2139, 10, -4 }, { -6122, 10, -4 }, { 3714, 10, -4 }, { -5261, 10, -4 }, { 4771, 10, -4 }, { 7699, 10, -4 }, { -1047, 10, -4 }, { 2124, 10, -4 }, { -7413, 10, -4 }, { 10326, 10, -4 }, { -8746, 10, -4 }, { 8993, 10, -4 }, { -543, 10, -4 }, { -9733, 10, -4 }, { -16863, 10, -4 }, { 5241, 10, -4 }, { 12651, 10, -4 }, { -11484, 10, -4 }, { 6072, 10, -4 }, { -15746, 10, -4 }, { -3961, 10, -4 }, { 7966, 10, -4 }, { 1309, 10, -3 }, { 6737, 10, -4 }, { -10268, 10, -4 }, { -2769, 10, -4 }, { -14158, 10, -4 }, { 17772, 10, -4 }, { -16232, 10, -4 }, { 15461, 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 "041A6A7900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 47017, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25372, 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 { "10595046 47 18408044013919075132", "10616163 171 18411981334534745751", "10680689 15 17060047121245778541", "10912923 1 18260549992098364008", "11045515 52 17822006510737385629", "11046707 91 18410853270169704997", "11056379 131 18340492170880964125", "11315181 36 18408604755805742516", "11545043 162 17775000163755888952", "12107183 9 17400357850317533264", "12236239 1 18335702711595198260", "12592606 108 18266177417976561803", "12596602 18 18411136948601983424", "12616971 3 17968108494559385556", "12760667 363 18340203094471814823", "13103583 49 17987535856506661475", "13167823 11 18409448064133840446", "13288520 33 18411700989392403157", "13631057 29 18409727382836807387", "13911882 115 17989496195122790230", "14251732 16 18341047502105766696", "14251740 79 17530969141671714443", "14576447 43 18114177549573944026", "14931854 50 17895182355561880579", "15250474 111 18189042119050914642", "17138139 8 17823969237634853811", "17834072 33 18261114062974906972", "17844677 252 17346596374610660136", "18927931 339 18060136540067586973", "193927 3 18342745156247983087", "200 152 17603586296443099932", "20281475 54 18334571300622796632", "20645477 70 15647331875915536160", "21033648 29 15625645099615415728", "21054139 6 18186800288409990098", "21267235 1 18409172138017759207", "21315759 148 17917997148896868590", "21426921 1 18411982421372552629", "220451 1 18261117314296610200", "22646028 1 18260828172566100628", "2297311 6 17989492900661061196", "2303208 19 17275111604951093326", "23402539 116 18335419037162819364", "23559900 14 18339912805657918321", "2838139 119 11167678542641788579", "3004659 81 18040989687447129343", "312423 11 18340212971978782252", "329604 57 18335706103933761095", "351380 3 18338515343595735983", "4214541 1 18411699846467294428", "5104073 3 18202563994574243152", "573450 72 18338794507447264856", "602551 16 17917983997427563446", "7062679 117 18408324380314129970", "7495541 125 17918269870767205320", "7970288 3 18269550718885739895", "90127 26 16773787061599492136" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3705, 10, -1 }, { 1495, 10, -2 }, { 243, 10, -2 }, { 94, 10, -2 }, { 1157, 10, -2 }, { 72, 10, -2 }, { -3, 10, -2 }, { 902, 10, -2 }, { 66, 10, -2 }, { -516, 10, -2 }, { -42, 10, -2 }, { 32, 10, -2 }, { -1, 10, -2 }, { -11, 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 { 762437, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2185, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 146, 69, 229, 150, 133, 58, 231, 157, 86, 191, 221, 49, 134, 17, 41, 211, 60, 64, 168, 29, 227, 25, 159, 140, 158, 149, 2, 201, 155, 162, 5, 202, 180, 22, 43, 70, 234, 75, 55, 178, 12, 131, 62, 171, 68, 27, 196, 10, 46, 220, 193, 16, 13, 119, 210, 170, 135, 224, 30, 209, 8, 79, 200, 14, 181, 177, 40, 21, 212, 50, 77, 73, 106, 237, 97, 105, 120, 95, 164, 128, 91, 87, 154, 92, 107, 139, 183, 176, 225, 63, 26, 151, 34, 182, 148, 121, 99, 117, 33, 53, 163, 130, 192, 71, 113, 39, 160, 114, 226, 56, 136, 156, 31, 102, 169, 61, 216, 166, 28, 11, 175, 185, 36, 129, 174, 190, 47, 116, 172, 48, 145, 9, 167, 173, 127, 74, 20, 108, 3, 122, 76, 132, 184, 161, 18, 93, 187, 144, 142, 89, 123, 141, 42, 52, 88, 188, 125, 94, 217, 186, 228, 78, 85, 80, 179, 110, 7, 4, 23, 165, 238, 96, 195, 51, 57, 232, 138, 15, 197, 104, 198, 124, 143, 219, 199, 72, 103, 118, 66, 37, 230, 59, 100, 101, 236, 189, 45, 194, 235, 65, 137, 24, 208, 90, 153, 109, 147, 206, 35, 84, 203, 98, 112, 213, 44, 111, 204, 152, 214, 218, 223, 54, 215, 126, 233, 81, 38, 32, 6, 67, 19, 222, 207, 83, 205, 82, 115 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.11", "10 -0.15", "11 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.11", "2 -0.36", "23 0.15", "24 0.15", "27 0.15", "28 0.15", "3 0.14", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.14", "6 -0.14", "7 -0.15", "8 -0.15", "9 0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 1 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "6 13 14 15 16 17 18 rings", "6 4 6 7 8 10 11 rings" } } }, count { heavy-atom 18, 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 1 } } }