PC-Compounds ::= { { id { id cid 70637025 }, 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 { o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25 }, aid2 { 8, 37, 9, 40, 24, 60, 24, 25, 61, 7, 8, 11, 26, 9, 13, 27, 10, 28, 10, 29, 30, 31, 12, 32, 33, 14, 34, 35, 15, 36, 16, 38, 39, 17, 41, 18, 42, 43, 19, 44, 45, 21, 46, 47, 20, 48, 49, 22, 50, 51, 24, 52, 53, 23, 54, 55, 25, 56, 57, 58, 59 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 8, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 13, bottom 9, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 6, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 7, bottom 10, below 29, parity clockwise, type tetrahedral }, planar { left 13, ltop 7, lbottom 36, right 15, rtop 17, rbottom 41, 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, 58, 59, 60, 61 }, conformers { { x { { 16925, 10, -4 }, { -15529, 10, -4 }, { 77917, 10, -4 }, { 61356, 10, -4 }, { -7076, 10, -3 }, { 4393, 10, -4 }, { -9118, 10, -4 }, { 13196, 10, -4 }, { -10221, 10, -4 }, { 4048, 10, -4 }, { 9829, 10, -4 }, { 23043, 10, -4 }, { -20717, 10, -4 }, { 28626, 10, -4 }, { -28963, 10, -4 }, { 41859, 10, -4 }, { -40668, 10, -4 }, { 47817, 10, -4 }, { -39195, 10, -4 }, { -50967, 10, -4 }, { 60708, 10, -4 }, { -49322, 10, -4 }, { -61159, 10, -4 }, { 6634, 10, -3 }, { -59437, 10, -4 }, { 3277, 10, -4 }, { -8616, 10, -4 }, { 22284, 10, -4 }, { -16725, 10, -4 }, { 6683, 10, -4 }, { 4793, 10, -4 }, { 11174, 10, -4 }, { 2547, 10, -4 }, { 21552, 10, -4 }, { 30477, 10, -4 }, { -22426, 10, -4 }, { 22212, 10, -4 }, { 30114, 10, -4 }, { 21255, 10, -4 }, { -15855, 10, -4 }, { -27345, 10, -4 }, { 49229, 10, -4 }, { 40347, 10, -4 }, { -49801, 10, -4 }, { -41779, 10, -4 }, { 40378, 10, -4 }, { 49715, 10, -4 }, { -29832, 10, -4 }, { -38554, 10, -4 }, { -6031, 10, -3 }, { -51746, 10, -4 }, { 58757, 10, -4 }, { 68258, 10, -4 }, { -40158, 10, -4 }, { -48013, 10, -4 }, { -70362, 10, -4 }, { -62784, 10, -4 }, { -58513, 10, -4 }, { -50516, 10, -4 }, { 81646, 10, -4 }, { -69265, 10, -4 } }, y { { -41393, 10, -4 }, { -5457, 10, -3 }, { 40391, 10, -4 }, { 42544, 10, -4 }, { 59474, 10, -4 }, { -27531, 10, -4 }, { -3201, 10, -3 }, { -39871, 10, -4 }, { -46778, 10, -4 }, { -51498, 10, -4 }, { -14793, 10, -4 }, { -10573, 10, -4 }, { -23872, 10, -4 }, { 2008, 10, -4 }, { -17198, 10, -4 }, { 6774, 10, -4 }, { -9072, 10, -4 }, { 19472, 10, -4 }, { 5624, 10, -4 }, { 13976, 10, -4 }, { 24055, 10, -4 }, { 28725, 10, -4 }, { 37411, 10, -4 }, { 36529, 10, -4 }, { 52175, 10, -4 }, { -25917, 10, -4 }, { -31541, 10, -4 }, { -39723, 10, -4 }, { -48173, 10, -4 }, { -60809, 10, -4 }, { -53145, 10, -4 }, { -16136, 10, -4 }, { -6681, 10, -4 }, { -8705, 10, -4 }, { -18569, 10, -4 }, { -23409, 10, -4 }, { -49524, 10, -4 }, { 1, 10, -2 }, { 10097, 10, -4 }, { -63808, 10, -4 }, { -17643, 10, -4 }, { -1315, 10, -4 }, { 8476, 10, -4 }, { -1322, 10, -3 }, { -9842, 10, -4 }, { 27524, 10, -4 }, { 17723, 10, -4 }, { 9642, 10, -4 }, { 6468, 10, -4 }, { 10129, 10, -4 }, { 13039, 10, -4 }, { 26225, 10, -4 }, { 16147, 10, -4 }, { 32607, 10, -4 }, { 29603, 10, -4 }, { 33722, 10, -4 }, { 36387, 10, -4 }, { 53597, 10, -4 }, { 56228, 10, -4 }, { 48467, 10, -4 }, { 68796, 10, -4 } }, z { { 10883, 10, -4 }, { 7276, 10, -4 }, { -4609, 10, -4 }, { 10779, 10, -4 }, { -3211, 10, -4 }, { -4974, 10, -4 }, { 871, 10, -4 }, { -2765, 10, -4 }, { -3372, 10, -4 }, { -6601, 10, -4 }, { 1394, 10, -4 }, { -5012, 10, -4 }, { -383, 10, -3 }, { 1671, 10, -4 }, { 4372, 10, -4 }, { -4394, 10, -4 }, { -352, 10, -4 }, { 1751, 10, -4 }, { 3645, 10, -4 }, { -1462, 10, -4 }, { -5056, 10, -4 }, { 2269, 10, -4 }, { -1997, 10, -4 }, { 1367, 10, -4 }, { 1355, 10, -4 }, { -15799, 10, -4 }, { 1185, 10, -3 }, { -8857, 10, -4 }, { -12088, 10, -4 }, { -1479, 10, -4 }, { -17419, 10, -4 }, { 12196, 10, -4 }, { 161, 10, -4 }, { -15714, 10, -4 }, { -4113, 10, -4 }, { -14562, 10, -4 }, { 11582, 10, -4 }, { 12371, 10, -4 }, { 895, 10, -4 }, { 4257, 10, -4 }, { 15115, 10, -4 }, { -3563, 10, -4 }, { -15131, 10, -4 }, { 4078, 10, -4 }, { -11237, 10, -4 }, { 1228, 10, -4 }, { 12417, 10, -4 }, { -436, 10, -4 }, { 14568, 10, -4 }, { 28, 10, -2 }, { -1236, 10, -3 }, { -15614, 10, -4 }, { -4362, 10, -4 }, { -2347, 10, -4 }, { 13127, 10, -4 }, { 2708, 10, -4 }, { -12803, 10, -4 }, { 12169, 10, -4 }, { -3524, 10, -4 }, { -474, 10, -4 }, { -884, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435D5E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 27923, 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 { 71106, 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 16970830875506269062", "10675989 125 18123191199600986817", "10864689 126 18411990143972080268", "10917259 69 18410014330715254548", "10937287 8 18411420596558118639", "11059845 2 18195496343280235314", "11386260 185 17477478708744908695", "117089 54 9474868824998589145", "11761917 142 18196646526711597152", "12107183 9 18335689556364065818", "13944108 23 17904211334215146910", "14251764 75 18341622460513577713", "15326921 28 18268420412162083762", "15400415 2 18411138009016644809", "15419008 42 17988097681368042612", "155225 5 18267585886694056389", "155225 6 18338799996985804897", "16990350 14 18337670819865330456", "19053607 189 18339910520740754513", "21057603 293 18412272730838659457", "21136928 126 17834958572792447473", "23569914 152 9845018294414818692", "3418910 222 17112418273817737736", "437795 171 18117271454904722669", "5047190 92 18337955585356961841", "5283173 99 17981891049697961992", "59521099 67 17401200072161524283", "6327066 14 18337103583334204967", "9849439 229 18409169887739492575" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1829, 10, -2 }, { 1134, 10, -2 }, { 79, 10, -2 }, { 55, 10, -1 }, { 112, 10, -2 }, { 5, 10, -2 }, { 5109, 10, -2 }, { -5, 10, -1 }, { -424, 10, -2 }, { 2, 10, -1 }, { 32, 10, -2 }, { -17, 10, -2 }, { 91, 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 { 935883, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2955, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 41, 109, 98, 23, 19, 70, 94, 69, 32, 43, 42, 100, 16, 52, 45, 40, 48, 99, 31, 50, 96, 89, 73, 87, 111, 76, 51, 71, 28, 112, 75, 103, 62, 106, 92, 58, 68, 59, 56, 104, 55, 57, 93, 81, 3, 64, 39, 78, 90, 65, 105, 101, 88, 82, 17, 18, 60, 47, 63, 108, 77, 86, 54, 12, 26, 95, 107, 46, 110, 80, 6, 24, 44, 102, 9, 85, 30, 38, 72, 36, 79, 61, 13, 29, 83, 84, 10, 11, 20, 66, 35, 7, 21, 97, 25, 91, 67, 15, 22, 53, 8, 27, 74, 4, 34, 5, 14, 33, 37, 49, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "13 -0.29", "15 -0.29", "17 0.14", "2 -0.68", "21 0.06", "24 0.66", "25 0.28", "3 -0.65", "36 0.15", "37 0.4", "4 -0.57", "40 0.4", "41 0.15", "5 -0.68", "60 0.5", "61 0.4", "7 0.14", "8 0.28", "9 0.28" } }, { 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 { 15, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "3 11 12 14 hydrophobe", "3 15 17 19 hydrophobe", "3 16 18 21 hydrophobe", "3 20 22 23 hydrophobe", "3 3 4 24 anion", "5 6 7 8 9 10 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }