PC-Compounds ::= { { id { id cid 22675346 }, 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 }, element { br, p, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 10, 3, 4, 5, 7, 11, 12, 13, 18, 8, 19, 20, 9, 10, 13, 21, 14, 16, 22, 23, 17, 24, 25, 15, 15, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { -1883, 10, -4 }, { 16954, 10, -4 }, { 11812, 10, -4 }, { 31364, 10, -4 }, { 17261, 10, -4 }, { -38142, 10, -4 }, { 6346, 10, -4 }, { -8019, 10, -4 }, { -16473, 10, -4 }, { -12983, 10, -4 }, { 15621, 10, -4 }, { 39793, 10, -4 }, { -29892, 10, -4 }, { -26401, 10, -4 }, { -34855, 10, -4 }, { 9343, 10, -4 }, { 5257, 10, -3 }, { -32415, 10, -4 }, { 10231, 10, -4 }, { 6962, 10, -4 }, { -12132, 10, -4 }, { 12298, 10, -4 }, { 26514, 10, -4 }, { 34656, 10, -4 }, { 42059, 10, -4 }, { -3045, 10, -3 }, { -45298, 10, -4 }, { 12566, 10, -4 }, { -1567, 10, -4 }, { 12078, 10, -4 }, { 57692, 10, -4 }, { 50382, 10, -4 }, { 59333, 10, -4 }, { -40395, 10, -4 }, { -24648, 10, -4 }, { -28832, 10, -4 } }, y { { -35037, 10, -4 }, { -755, 10, -4 }, { 14049, 10, -4 }, { 1914, 10, -4 }, { -10355, 10, -4 }, { 13118, 10, -4 }, { -5924, 10, -4 }, { -7587, 10, -4 }, { 3456, 10, -4 }, { -19743, 10, -4 }, { 25399, 10, -4 }, { -9119, 10, -4 }, { 2343, 10, -4 }, { -20858, 10, -4 }, { -9814, 10, -4 }, { 3774, 10, -3 }, { -4066, 10, -4 }, { 25239, 10, -4 }, { -15026, 10, -4 }, { 1543, 10, -4 }, { 12679, 10, -4 }, { 24182, 10, -4 }, { 2641, 10, -3 }, { -15988, 10, -4 }, { -144, 10, -2 }, { -30248, 10, -4 }, { -1074, 10, -3 }, { 38955, 10, -4 }, { 36847, 10, -4 }, { 46714, 10, -4 }, { 2935, 10, -4 }, { 1381, 10, -4 }, { -12347, 10, -4 }, { 32735, 10, -4 }, { 29016, 10, -4 }, { 24145, 10, -4 } }, z { { -193, 10, -3 }, { -4926, 10, -4 }, { -8979, 10, -4 }, { 195, 10, -3 }, { -16473, 10, -4 }, { 2828, 10, -4 }, { 8436, 10, -4 }, { 4383, 10, -4 }, { 5445, 10, -4 }, { -322, 10, -4 }, { -141, 10, -3 }, { 4766, 10, -4 }, { 1801, 10, -4 }, { -3968, 10, -4 }, { -2906, 10, -4 }, { -7532, 10, -4 }, { 11121, 10, -4 }, { 7714, 10, -4 }, { 13102, 10, -4 }, { 16458, 10, -4 }, { 9153, 10, -4 }, { 8939, 10, -4 }, { -1553, 10, -4 }, { 11558, 10, -4 }, { -4546, 10, -4 }, { -7657, 10, -4 }, { -5761, 10, -4 }, { -17926, 10, -4 }, { -7674, 10, -4 }, { -1913, 10, -4 }, { 444, 10, -3 }, { 20365, 10, -4 }, { 13418, 10, -4 }, { 7897, 10, -4 }, { 982, 10, -4 }, { 18007, 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 "0159FF9200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 361369, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "12403260 363 18339918328890519103", "13132413 78 18410569570241621066", "13140716 1 18338525230726203849", "14178342 30 18342464698951726499", "15442244 35 18337107964285021648", "15852999 172 17775291551486080822", "16945 1 18339377356237512455", "17041 49 18335142003060895316", "17492 89 18120371227333217178", "17980427 23 18131062779295248524", "1813 80 17168146668600043862", "18186145 218 17916605132315374567", "192875 21 18268699666419149631", "20600515 1 18342179934341634748", "20671657 1 18189902104821334100", "212916 134 18200015266781594898", "21501502 16 18267027347793166101", "21524375 3 18260269633792148635", "23175994 123 15357975633969124550", "23402539 116 18342446020149434206", "23557571 272 17704075109586259939", "23558518 356 18264490774699976155", "23559900 14 18196925798105496106", "23598291 2 18261671596784709470", "2748010 2 17688036305981250773", "3286 77 18114462374197910447", "350125 39 18337956787498846825", "4409770 3 17898831471287060372", "58051976 378 18342457024362341175", "6992083 37 18335423469210112656", "7364860 26 18120935272518479912", "74978 22 18263365965546131790", "7832392 63 18267594511404793461", "81228 2 18049744939841630040", "9862522 239 17971459711564138365", "9981440 41 17253145840381816192" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35675, 10, -2 }, { 723, 10, -2 }, { 392, 10, -2 }, { 102, 10, -2 }, { 497, 10, -2 }, { 168, 10, -2 }, { -12, 10, -2 }, { 17, 10, -2 }, { 211, 10, -2 }, { -95, 10, -2 }, { -76, 10, -2 }, { 5, 10, -1 }, { 5, 10, -2 }, { -107, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 684453, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2225, 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, 29, 28, 59, 7, 94, 95, 76, 68, 31, 117, 11, 35, 4, 67, 6, 34, 111, 83, 32, 75, 12, 106, 48, 101, 36, 22, 23, 84, 9, 99, 85, 27, 26, 14, 72, 40, 71, 113, 41, 53, 108, 37, 86, 70, 116, 17, 105, 30, 21, 2, 55, 100, 73, 42, 33, 93, 54, 15, 65, 107, 79, 24, 38, 62, 102, 115, 5, 80, 96, 120, 45, 60, 58, 114, 49, 110, 13, 50, 104, 78, 46, 89, 103, 16, 118, 43, 56, 91, 88, 119, 69, 112, 3, 25, 51, 44, 57, 18, 90, 47, 64, 87, 81, 8, 10, 98, 61, 39, 63, 52, 19, 20, 109, 92, 82, 66, 77, 74, 97, 121 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.11", "10 0.11", "11 0.28", "12 0.28", "13 0.08", "14 -0.15", "15 -0.15", "18 0.28", "2 1.24", "21 0.15", "26 0.15", "27 0.15", "3 -0.55", "4 -0.55", "5 -0.7", "6 -0.36", "7 0.14", "8 -0.14", "9 -0.15" } }, { 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 { 7, 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 { "4", "1 1 hydrophobe", "1 5 acceptor", "1 6 acceptor", "6 8 9 10 13 14 15 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 } } }