PC-Compounds ::= { { id { id cid 20885168 }, 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 }, element { s, o, o, n, n, n, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 18, 22, 14, 23, 7, 8, 11, 13, 14, 42, 16, 23, 46, 9, 28, 29, 10, 30, 31, 10, 32, 33, 34, 35, 12, 36, 37, 13, 38, 39, 40, 41, 15, 17, 19, 17, 18, 43, 20, 20, 44, 45, 22, 23, 24, 25, 26, 47, 27, 48, 27, 49, 50 }, order { single, single, double, 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, double, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 31506, 10, -4 }, { -17155, 10, -4 }, { 52074, 10, -4 }, { -6323, 10, -3 }, { -24119, 10, -4 }, { 30417, 10, -4 }, { -60071, 10, -4 }, { -69291, 10, -4 }, { -72416, 10, -4 }, { -78456, 10, -4 }, { -51506, 10, -4 }, { -48297, 10, -4 }, { -35949, 10, -4 }, { -15371, 10, -4 }, { -3755, 10, -4 }, { 19286, 10, -4 }, { 787, 10, -3 }, { 18652, 10, -4 }, { -4221, 10, -4 }, { 6871, 10, -4 }, { 49401, 10, -4 }, { 44807, 10, -4 }, { 43959, 10, -4 }, { 60161, 10, -4 }, { 51005, 10, -4 }, { 66203, 10, -4 }, { 61624, 10, -4 }, { -58426, 10, -4 }, { -51252, 10, -4 }, { -61755, 10, -4 }, { -74883, 10, -4 }, { -69861, 10, -4 }, { -79623, 10, -4 }, { -8861, 10, -3 }, { -7907, 10, -3 }, { -42923, 10, -4 }, { -53593, 10, -4 }, { -56843, 10, -4 }, { -46589, 10, -4 }, { -37512, 10, -4 }, { -34116, 10, -4 }, { -22005, 10, -4 }, { 8227, 10, -4 }, { -13151, 10, -4 }, { 6097, 10, -4 }, { 28187, 10, -4 }, { 63916, 10, -4 }, { 47636, 10, -4 }, { 74486, 10, -4 }, { 66322, 10, -4 } }, y { { -19005, 10, -4 }, { 26742, 10, -4 }, { 16835, 10, -4 }, { -3487, 10, -4 }, { 1095, 10, -3 }, { 13091, 10, -4 }, { -4433, 10, -4 }, { -16356, 10, -4 }, { -1119, 10, -3 }, { -19055, 10, -4 }, { -548, 10, -4 }, { 14396, 10, -4 }, { 18, 10, -1 }, { 15836, 10, -4 }, { 7671, 10, -4 }, { 5955, 10, -4 }, { 13628, 10, -4 }, { -7976, 10, -4 }, { -6092, 10, -4 }, { -13885, 10, -4 }, { 288, 10, -4 }, { -12861, 10, -4 }, { 10252, 10, -4 }, { 4519, 10, -4 }, { -21647, 10, -4 }, { -4268, 10, -4 }, { -17358, 10, -4 }, { 5345, 10, -4 }, { -10702, 10, -4 }, { -24303, 10, -4 }, { -15942, 10, -4 }, { -17701, 10, -4 }, { -3741, 10, -4 }, { -15455, 10, -4 }, { -29752, 10, -4 }, { -6675, 10, -4 }, { -3041, 10, -4 }, { 20186, 10, -4 }, { 17505, 10, -4 }, { 15467, 10, -4 }, { 28781, 10, -4 }, { 2296, 10, -4 }, { 24429, 10, -4 }, { -11235, 10, -4 }, { -24689, 10, -4 }, { 22186, 10, -4 }, { 14706, 10, -4 }, { -31951, 10, -4 }, { -902, 10, -4 }, { -24247, 10, -4 } }, z { { 11129, 10, -4 }, { 1816, 10, -4 }, { 18198, 10, -4 }, { -2297, 10, -4 }, { -13668, 10, -4 }, { 11976, 10, -4 }, { 11952, 10, -4 }, { -5704, 10, -4 }, { 17734, 10, -4 }, { 6139, 10, -4 }, { -10404, 10, -4 }, { -9839, 10, -4 }, { -18049, 10, -4 }, { -3894, 10, -4 }, { -752, 10, -4 }, { 7016, 10, -4 }, { 413, 10, -3 }, { 5579, 10, -4 }, { -2562, 10, -4 }, { 7, 10, -2 }, { 2168, 10, -4 }, { 1183, 10, -4 }, { 11655, 10, -4 }, { -5802, 10, -4 }, { -7829, 10, -4 }, { -14781, 10, -4 }, { -15794, 10, -4 }, { 1658, 10, -3 }, { 13799, 10, -4 }, { -6454, 10, -4 }, { -15104, 10, -4 }, { 26155, 10, -4 }, { 21309, 10, -4 }, { 4109, 10, -4 }, { 8381, 10, -4 }, { -7386, 10, -4 }, { -20893, 10, -4 }, { -13556, 10, -4 }, { 54, 10, -3 }, { -2859, 10, -3 }, { -17426, 10, -4 }, { -1852, 10, -3 }, { 5491, 10, -4 }, { -5986, 10, -4 }, { -375, 10, -4 }, { 15967, 10, -4 }, { -5156, 10, -4 }, { -8772, 10, -4 }, { -20944, 10, -4 }, { -22753, 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 "013EAEB000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 801299, 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 { 45686, 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 { "10076449 9 18412272735275433286", "10591671 39 17894916221642933004", "11475781 23 9655580716490902347", "12730499 353 18413102854007287706", "12778500 126 13614527329189165702", "13533116 47 17346874564237894168", "13673619 4 18408603673954168325", "13782708 43 18337105657676749522", "15142383 8 12175621768050586402", "15183329 4 16558743507733878781", "15301273 46 18272369763893493877", "15352257 5 18343303673690043183", "15510800 12 17895764019278245627", "18335252 98 18409731772620152070", "18608769 82 18408601491751806354", "20105231 36 18202007620258170750", "20511986 3 11891341966825935888", "21150785 3 16515408477607432079", "21196832 93 17386299791261582155", "21315763 191 15769763667740862708", "21344244 181 18202008716071183454", "21774942 28 10665489826237428719", "21781051 124 18261111859847043346", "22033318 11 16629985290456802291", "22149856 69 18411427202555268105", "2303208 19 18412258424354881741", "23081809 10 15792006732257917973", "23424782 7 18335142002918464142", "249057 25 15357964621715383692", "2747138 104 18335423499897629665", "3009799 131 8214147356634745359", "3633792 109 11891321041829217637", "397638 26 12247682660787051663", "404807 78 17749683977156906554", "4073 2 18114738232043251841", "4093350 32 16415481580095134780", "437795 51 18413388748099157662", "484989 97 18337675205233018690", "4938544 92 18270967826734540817", "5104073 3 18265883688560727457", "53794403 172 18115310115529227700", "5381727 24 17676486147692183842", "54076057 127 17703506696946141104", "58083652 198 17275090731183727233", "59755656 215 18334577940532012266", "9862886 166 17023188249620909683", "999808 66 18413393129424670791" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53282, 10, -2 }, { 2203, 10, -2 }, { 237, 10, -2 }, { 157, 10, -2 }, { 2431, 10, -2 }, { 15, 10, -2 }, { -2, 10, -2 }, { -1085, 10, -2 }, { 137, 10, -2 }, { 84, 10, -2 }, { 5, 10, -2 }, { -43, 10, -2 }, { 14, 10, -2 }, { 299, 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 { 1134453, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2959, 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, 92, 32, 120, 39, 54, 123, 13, 89, 15, 77, 61, 119, 91, 110, 101, 42, 103, 25, 122, 124, 143, 128, 114, 141, 17, 107, 59, 90, 3, 104, 34, 127, 37, 45, 135, 85, 60, 147, 129, 28, 82, 67, 111, 79, 149, 131, 53, 30, 62, 81, 152, 33, 84, 57, 41, 74, 115, 65, 51, 16, 20, 24, 118, 58, 130, 78, 26, 99, 125, 73, 68, 10, 69, 72, 133, 49, 52, 121, 140, 116, 148, 18, 102, 43, 21, 76, 88, 80, 40, 95, 46, 94, 139, 132, 12, 19, 96, 22, 98, 150, 2, 83, 97, 100, 4, 47, 146, 23, 8, 134, 137, 36, 50, 11, 105, 64, 93, 14, 35, 126, 136, 106, 6, 87, 86, 27, 44, 138, 31, 70, 112, 108, 71, 7, 142, 117, 144, 63, 145, 113, 56, 109, 9, 48, 151, 75, 66, 38, 55, 29, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.2", "11 0.27", "13 0.3", "14 0.54", "15 0.09", "16 0.12", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 0.1", "23 0.54", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "4 -0.81", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "6 -0.55", "7 0.27", "8 0.27" } }, { 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 { 74, 10, -1 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "5 4 7 8 9 10 rings", "6 15 16 17 18 19 20 rings", "6 21 22 24 25 26 27 rings", "7 1 6 16 18 21 22 23 rings" } } }, count { heavy-atom 27, 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 4 } } }