PC-Compounds ::= { { id { id cid 54436473 }, 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 }, element { s, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 26, 26 }, aid2 { 2, 3, 12, 15, 22, 38, 17, 24, 40, 25, 39, 27, 41, 28, 29, 13, 18, 19, 13, 28, 30, 17, 20, 21, 16, 31, 17, 29, 22, 32, 23, 33, 25, 34, 26, 35, 24, 24, 36, 27, 27, 37 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, triple, triple, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single } }, stereo { planar { left 12, ltop 1, lbottom 28, right 13, rtop 11, rbottom 30, parity any, type planar }, planar { left 15, ltop 1, lbottom 31, right 16, rtop 17, rbottom 29, 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 }, conformers { { x { { 5658, 10, -4 }, { 4201, 10, -4 }, { 3831, 10, -4 }, { 74594, 10, -4 }, { -22454, 10, -4 }, { 75191, 10, -4 }, { -56062, 10, -4 }, { -78174, 10, -4 }, { 32596, 10, -4 }, { -297, 10, -2 }, { 38933, 10, -4 }, { 21116, 10, -4 }, { 26211, 10, -4 }, { -40034, 10, -4 }, { -4973, 10, -4 }, { -18288, 10, -4 }, { -26475, 10, -4 }, { 50834, 10, -4 }, { 39235, 10, -4 }, { -41735, 10, -4 }, { -5113, 10, -3 }, { 63037, 10, -4 }, { 51438, 10, -4 }, { 63339, 10, -4 }, { -54531, 10, -4 }, { -63924, 10, -4 }, { -65626, 10, -4 }, { 27457, 10, -4 }, { -24568, 10, -4 }, { 20605, 10, -4 }, { -562, 10, -4 }, { 50685, 10, -4 }, { 30042, 10, -4 }, { -33088, 10, -4 }, { -49932, 10, -4 }, { 51529, 10, -4 }, { -72481, 10, -4 }, { 72456, 10, -4 }, { -47318, 10, -4 }, { 73452, 10, -4 }, { -84584, 10, -4 } }, y { { 16909, 10, -4 }, { 30996, 10, -4 }, { 12373, 10, -4 }, { 2247, 10, -4 }, { -2248, 10, -4 }, { -23987, 10, -4 }, { -22889, 10, -4 }, { -15025, 10, -4 }, { 24412, 10, -4 }, { 25193, 10, -4 }, { -5784, 10, -4 }, { 11553, 10, -4 }, { 558, 10, -4 }, { -3269, 10, -4 }, { 7841, 10, -4 }, { 9144, 10, -4 }, { 941, 10, -4 }, { 1303, 10, -4 }, { -18949, 10, -4 }, { -11188, 10, -4 }, { 676, 10, -4 }, { -4775, 10, -4 }, { -25024, 10, -4 }, { -17938, 10, -4 }, { -15161, 10, -4 }, { -33, 10, -2 }, { -11218, 10, -4 }, { 18617, 10, -4 }, { 1799, 10, -3 }, { -4698, 10, -4 }, { 1056, 10, -4 }, { 11541, 10, -4 }, { -24599, 10, -4 }, { -14325, 10, -4 }, { 6863, 10, -4 }, { -35284, 10, -4 }, { -151, 10, -4 }, { 11165, 10, -4 }, { -24621, 10, -4 }, { -33061, 10, -4 }, { -11371, 10, -4 } }, z { { 6819, 10, -4 }, { 3598, 10, -4 }, { 20496, 10, -4 }, { 4508, 10, -4 }, { -22937, 10, -4 }, { -467, 10, -3 }, { 18675, 10, -4 }, { 3773, 10, -4 }, { -17941, 10, -4 }, { 14504, 10, -4 }, { 416, 10, -3 }, { 1258, 10, -4 }, { 7238, 10, -4 }, { -7675, 10, -4 }, { -3411, 10, -4 }, { -2271, 10, -4 }, { -1179, 10, -3 }, { 5808, 10, -4 }, { -443, 10, -4 }, { 3681, 10, -4 }, { -15152, 10, -4 }, { 2855, 10, -4 }, { -3399, 10, -4 }, { -1748, 10, -4 }, { 7562, 10, -4 }, { -11274, 10, -4 }, { 84, 10, -4 }, { -93, 10, -2 }, { 6992, 10, -4 }, { 14939, 10, -4 }, { -10647, 10, -4 }, { 9489, 10, -4 }, { -1786, 10, -4 }, { 9485, 10, -4 }, { -24008, 10, -4 }, { -698, 10, -3 }, { -17187, 10, -4 }, { 7747, 10, -4 }, { 22566, 10, -4 }, { -771, 10, -3 }, { -2563, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033EA27900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 73318, 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 { 5585, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11135609 12 18262233430289142610", "117089 54 18192155008727243707", "12592606 108 18272925047367527255", "12633257 1 16056593304886610145", "12760667 363 18344143696652690627", "13009979 54 18342743987743273416", "13103583 49 16415191308366032054", "13402501 40 18334857225138939283", "13533116 47 18271520991976676768", "13668630 136 18259983764821158118", "13673619 4 18040714788386992069", "13685833 64 18411416211306435806", "13782708 43 18115020931117413851", "14767858 380 13840261494609363423", "15064986 266 18341057324521672032", "15183329 4 17312816070063986657", "15352257 5 18187645834115641547", "15537594 2 18060410331395667566", "15721738 202 18201435870559785986", "16728433 281 16010970028576907263", "19784866 240 18408323276307282868", "21033648 29 11095872753787922574", "21033650 10 16226319327483562253", "21267235 1 18343865502878078358", "21344244 181 18113621213348309898", "21365058 113 18113619010352035221", "21623969 137 18342739611155592750", "23522609 53 17344926302173783137", "23559900 14 18113891698178578709", "23569914 2 12533094807874420123", "23569943 247 17902227807261426994", "2838139 119 8286201638773256043", "3004659 81 18113330933672460016", "3383291 50 18411133653961907731", "34797466 226 17096083722995688797", "4098825 35 18040431092527600533", "437815 12 18408038529140148177", "4461854 278 17846785126361517726", "46194498 28 17821722862633382092", "5104073 3 17988353759823421122", "54039377 194 18412830170744418318", "59682541 35 18342163489554917568", "6009941 240 18337668590803749293", "6431902 208 18341613693915594730", "999808 66 18411422804129019899" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54961, 10, -2 }, { 2069, 10, -2 }, { 278, 10, -2 }, { 146, 10, -2 }, { 236, 10, -2 }, { 52, 10, -2 }, { -16, 10, -2 }, { -1679, 10, -2 }, { -12, 10, -2 }, { 16, 10, -1 }, { 39, 10, -2 }, { -149, 10, -2 }, { 31, 10, -2 }, { 6, 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 { 1175964, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3028, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 134, 159, 102, 202, 177, 185, 20, 38, 63, 191, 118, 42, 90, 9, 138, 198, 89, 192, 21, 132, 25, 161, 194, 140, 92, 96, 114, 136, 16, 116, 142, 128, 168, 41, 95, 162, 72, 188, 200, 129, 78, 152, 43, 108, 147, 131, 176, 137, 23, 69, 45, 182, 26, 169, 68, 98, 44, 55, 163, 135, 160, 167, 3, 17, 58, 179, 170, 154, 124, 143, 91, 27, 24, 5, 74, 85, 15, 57, 64, 83, 28, 181, 50, 53, 197, 175, 113, 56, 2, 121, 109, 65, 70, 155, 150, 187, 54, 31, 6, 130, 97, 178, 14, 100, 87, 66, 122, 146, 133, 107, 71, 4, 153, 190, 172, 186, 11, 48, 111, 61, 37, 166, 199, 84, 151, 30, 156, 171, 110, 157, 10, 19, 73, 99, 77, 117, 119, 88, 49, 174, 7, 33, 141, 34, 189, 196, 180, 47, 22, 145, 82, 183, 94, 120, 123, 201, 18, 125, 144, 164, 173, 103, 106, 80, 104, 101, 127, 52, 193, 60, 36, 8, 79, 13, 39, 115, 86, 59, 67, 148, 165, 195, 12, 32, 76, 112, 126, 158, 62, 40, 46, 81, 75, 184, 29, 51, 35, 105, 93, 139, 149 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.33", "10 -0.56", "11 0.03", "12 0.05", "13 -0.18", "14 0.09", "15 -0.17", "16 0.08", "17 0.47", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 0.08", "25 0.08", "26 -0.15", "27 0.08", "28 0.49", "29 0.49", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.45", "4 -0.53", "40 0.45", "41 0.45", "5 -0.57", "6 -0.53", "7 -0.53", "8 -0.53", "9 -0.56" } }, { 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 { "11", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 acceptor", "6 11 18 19 22 23 24 rings", "6 14 20 21 25 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 120 } } }