PC-Compounds ::= { { id { id cid 1288674 }, 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 }, element { cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 25, 25, 25 }, aid2 { 23, 9, 10, 11, 18, 15, 25, 8, 9, 26, 10, 12, 24, 13, 14, 12, 11, 27, 28, 24, 16, 29, 17, 30, 16, 17, 31, 32, 19, 20, 21, 33, 22, 34, 23, 35, 23, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, double, single, triple, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 75466, 10, -4 }, { -4877, 10, -4 }, { 24798, 10, -4 }, { -48174, 10, -4 }, { -27031, 10, -4 }, { 5329, 10, -4 }, { -18354, 10, -4 }, { -32396, 10, -4 }, { -14098, 10, -4 }, { 6602, 10, -4 }, { 18755, 10, -4 }, { -806, 10, -3 }, { -45849, 10, -4 }, { -24245, 10, -4 }, { -43005, 10, -4 }, { -51154, 10, -4 }, { -29549, 10, -4 }, { 36597, 10, -4 }, { 42056, 10, -4 }, { 43067, 10, -4 }, { 54092, 10, -4 }, { 55104, 10, -4 }, { 60618, 10, -4 }, { -13692, 10, -4 }, { -62002, 10, -4 }, { -3418, 10, -3 }, { 16016, 10, -4 }, { 25455, 10, -4 }, { -52299, 10, -4 }, { -13876, 10, -4 }, { -61678, 10, -4 }, { -23185, 10, -4 }, { 37547, 10, -4 }, { 38809, 10, -4 }, { 58275, 10, -4 }, { 60076, 10, -4 }, { -64062, 10, -4 }, { -68372, 10, -4 }, { -64414, 10, -4 } }, y { { 24922, 10, -4 }, { -9034, 10, -4 }, { -4316, 10, -4 }, { 37212, 10, -4 }, { -1422, 10, -3 }, { -29161, 10, -4 }, { -53642, 10, -4 }, { -1177, 10, -4 }, { -18393, 10, -4 }, { -16299, 10, -4 }, { -8764, 10, -4 }, { -30525, 10, -4 }, { 867, 10, -4 }, { 9679, 10, -4 }, { 24623, 10, -4 }, { 13767, 10, -4 }, { 22579, 10, -4 }, { 2491, 10, -4 }, { 4731, 10, -4 }, { 7134, 10, -4 }, { 11677, 10, -4 }, { 1408, 10, -3 }, { 16351, 10, -4 }, { -43172, 10, -4 }, { 38589, 10, -4 }, { -21411, 10, -4 }, { -226, 10, -4 }, { -15567, 10, -4 }, { -7513, 10, -4 }, { 862, 10, -3 }, { 1464, 10, -3 }, { 30989, 10, -4 }, { 144, 10, -3 }, { 5389, 10, -4 }, { 13388, 10, -4 }, { 17664, 10, -4 }, { 35412, 10, -4 }, { 33459, 10, -4 }, { 49252, 10, -4 } }, z { { 1497, 10, -4 }, { 4291, 10, -4 }, { -3561, 10, -4 }, { -1108, 10, -4 }, { -53, 10, -3 }, { 2792, 10, -4 }, { -5501, 10, -4 }, { -672, 10, -4 }, { 1086, 10, -4 }, { 515, 10, -3 }, { 8596, 10, -4 }, { 159, 10, -4 }, { 2387, 10, -4 }, { -3883, 10, -4 }, { -975, 10, -4 }, { 2234, 10, -4 }, { -4034, 10, -4 }, { -2383, 10, -4 }, { 1022, 10, -3 }, { -13798, 10, -4 }, { 11422, 10, -4 }, { -12598, 10, -4 }, { 14, 10, -4 }, { -2937, 10, -4 }, { 2132, 10, -4 }, { -1398, 10, -4 }, { 14916, 10, -4 }, { 13997, 10, -4 }, { 4913, 10, -4 }, { -6871, 10, -4 }, { 4711, 10, -4 }, { -6653, 10, -4 }, { 19514, 10, -4 }, { -2364, 10, -3 }, { 21309, 10, -4 }, { -21575, 10, -4 }, { 12411, 10, -4 }, { -5154, 10, -4 }, { 1538, 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 "0013A9E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 756703, 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 { 40597, 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 { "10411042 1 17617940674369144163", "105312 117 18413108389824513174", "10864689 126 18339083675307144876", "10937287 8 18339359656766845975", "11059845 2 18122311702532003266", "11135609 187 18262504898525479589", "11135609 201 18341621391240638897", "11720765 8 17627799609131018550", "12107183 9 18262223427748595850", "12293681 160 17845935139089138249", "12390115 104 18342185448915735913", "12422481 6 17168423740422731037", "12788726 201 17756165718229627918", "12895836 83 18410573993789235713", "12895837 130 18189062061106211428", "13540713 5 18265594546883348219", "13955234 65 17833275221106318499", "14114211 80 18270687467736962657", "14251764 75 18269562628676739569", "14294032 229 18341055207050444011", "14508225 48 17765986590955258599", "14790565 3 18410576141494585361", "15152005 290 18410291389225823213", "15198563 99 18053939825989495815", "15439362 3 18339925888344521270", "15513586 35 17025733738628824476", "15803439 3 17060331912026543533", "16087824 20 18339077220778550287", "16126227 98 18412268358593482753", "16988056 13 17183896970007387341", "20101258 96 17831869310200322203", "21133410 127 17898292697520504244", "21302155 148 18334577927668085857", "21365058 113 16976468600324048855", "21585480 29 12398022282692985416", "21756936 100 18412538838305657478", "23559900 14 17834951972022772867", "23569914 152 10998212469178055004", "245318 6 17750539367154363197", "270888 7 18409728422213825961", "2748736 6 18336255760926997877", "2838139 119 18342168977747888484", "32027 91 9006186021397888281", "3459 39 18265031622878715120", "394222 165 18115864101294857507", "44249763 50 17844519110484857624", "508706 21 18127958913862413400", "5104073 3 18041563516795026025", "5219985 13 18410855417516125181", "5283173 99 18269836583502883288", "5969126 39 17840300348061063014", "6327066 14 18408317774638825541", "636775 72 18268144452441359072", "6700243 42 17478651187282524342", "7064713 232 18261111863614347044", "7288768 16 18040719151810137755", "77188 2 16970267341536931103", "7808743 9 18409445929550814810", "7970288 3 9511453416323318240", "9849439 229 18337950095670858601", "9981440 41 18335425634464831443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48381, 10, -2 }, { 1655, 10, -2 }, { 559, 10, -2 }, { 94, 10, -2 }, { 1789, 10, -2 }, { 534, 10, -2 }, { 6, 10, -2 }, { -234, 10, -1 }, { -1, 10, -1 }, { -894, 10, -2 }, { 62, 10, -2 }, { 12, 10, -1 }, { -13, 10, -2 }, { -47, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1039079, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2682, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 186, 203, 189, 153, 107, 148, 173, 94, 70, 217, 225, 66, 208, 213, 3, 25, 190, 140, 82, 183, 180, 112, 42, 197, 155, 80, 143, 188, 210, 184, 30, 147, 99, 142, 175, 73, 137, 214, 19, 31, 51, 160, 179, 58, 136, 78, 202, 131, 24, 162, 187, 85, 163, 212, 83, 169, 138, 79, 200, 229, 195, 172, 104, 114, 52, 23, 156, 117, 50, 227, 170, 101, 222, 205, 46, 72, 27, 220, 29, 158, 45, 198, 22, 119, 62, 177, 17, 91, 191, 125, 141, 90, 193, 98, 150, 130, 201, 4, 166, 56, 92, 96, 57, 84, 10, 171, 154, 159, 75, 128, 204, 226, 60, 63, 124, 199, 161, 38, 26, 97, 151, 152, 39, 135, 194, 224, 37, 120, 102, 44, 231, 164, 123, 111, 76, 93, 32, 33, 110, 207, 13, 116, 16, 41, 7, 77, 14, 122, 34, 223, 49, 178, 228, 211, 109, 74, 100, 35, 192, 215, 230, 127, 115, 43, 174, 118, 86, 168, 216, 103, 146, 182, 40, 21, 219, 15, 167, 67, 106, 121, 59, 133, 221, 157, 196, 134, 81, 28, 69, 185, 144, 149, 9, 176, 53, 64, 2, 139, 218, 126, 105, 48, 68, 65, 11, 129, 55, 20, 209, 206, 61, 95, 165, 88, 54, 36, 18, 132, 89, 108, 71, 113, 181, 12, 145, 87, 6, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 0.3", "11 0.46", "12 0.25", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "24 0.54", "25 0.28", "26 0.4", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "5 -0.58", "6 -0.57", "7 -0.56", "8 0.1", "9 0.22" } }, { 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 { 6, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 7 acceptor", "5 2 6 9 10 12 rings", "6 18 19 20 21 22 23 rings", "6 8 13 14 15 16 17 rings" } } }, count { heavy-atom 25, 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 } } }