PC-Compounds ::= { { id { id cid 4683236 }, 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 }, element { cl, cl, s, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 23, 23, 25, 26, 27, 27, 28, 29 }, aid2 { 26, 28, 12, 22, 24, 9, 10, 12, 11, 12, 24, 25, 43, 25, 29, 11, 13, 14, 15, 16, 18, 30, 19, 31, 20, 32, 21, 33, 19, 20, 23, 21, 34, 35, 36, 37, 24, 38, 39, 40, 41, 42, 26, 27, 28, 44, 29, 45 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 11021, 10, -4 }, { 58142, 10, -4 }, { -11948, 10, -4 }, { 21827, 10, -4 }, { -19806, 10, -4 }, { -25136, 10, -4 }, { 14784, 10, -4 }, { 35306, 10, -4 }, { -26341, 10, -4 }, { -14625, 10, -4 }, { -29567, 10, -4 }, { -19336, 10, -4 }, { -29609, 10, -4 }, { -1574, 10, -4 }, { -22618, 10, -4 }, { -36462, 10, -4 }, { -4336, 10, -4 }, { -36469, 10, -4 }, { 3598, 10, -4 }, { -17444, 10, -4 }, { -39845, 10, -4 }, { 1106, 10, -4 }, { 1197, 10, -4 }, { 13838, 10, -4 }, { 25161, 10, -4 }, { 24215, 10, -4 }, { 34533, 10, -4 }, { 45238, 10, -4 }, { 4515, 10, -3 }, { -27006, 10, -4 }, { 4623, 10, -4 }, { -32844, 10, -4 }, { -39127, 10, -4 }, { -3922, 10, -3 }, { 13817, 10, -4 }, { -23719, 10, -4 }, { -45177, 10, -4 }, { 2963, 10, -4 }, { -1955, 10, -4 }, { 8662, 10, -4 }, { 5902, 10, -4 }, { -6674, 10, -4 }, { 7208, 10, -4 }, { 34254, 10, -4 }, { 53212, 10, -4 } }, y { { 2733, 10, -3 }, { 5063, 10, -4 }, { -3504, 10, -4 }, { -314, 10, -3 }, { -2359, 10, -4 }, { 15508, 10, -4 }, { 1101, 10, -3 }, { 15, 10, -2 }, { 6077, 10, -4 }, { -14892, 10, -4 }, { 17156, 10, -4 }, { 3715, 10, -4 }, { 5002, 10, -4 }, { -15849, 10, -4 }, { -26156, 10, -4 }, { 27892, 10, -4 }, { -39752, 10, -4 }, { 15779, 10, -4 }, { -28348, 10, -4 }, { -38656, 10, -4 }, { 27029, 10, -4 }, { 8446, 10, -4 }, { -53116, 10, -4 }, { 4727, 10, -4 }, { 9738, 10, -4 }, { 16888, 10, -4 }, { 15468, 10, -4 }, { 7071, 10, -4 }, { 373, 10, -4 }, { -3709, 10, -4 }, { -7046, 10, -4 }, { -25431, 10, -4 }, { 36678, 10, -4 }, { 15384, 10, -4 }, { -29062, 10, -4 }, { -47471, 10, -4 }, { 35249, 10, -4 }, { 7778, 10, -4 }, { 18717, 10, -4 }, { -5227, 10, -3 }, { -57733, 10, -4 }, { -59784, 10, -4 }, { 17249, 10, -4 }, { 2089, 10, -3 }, { -6327, 10, -4 } }, z { { -11148, 10, -4 }, { -24888, 10, -4 }, { 29048, 10, -4 }, { 3125, 10, -3 }, { 2891, 10, -4 }, { 14989, 10, -4 }, { 13868, 10, -4 }, { 7554, 10, -4 }, { -5722, 10, -4 }, { -52, 10, -3 }, { 2067, 10, -4 }, { 15129, 10, -4 }, { -19244, 10, -4 }, { -5123, 10, -4 }, { 761, 10, -4 }, { -3818, 10, -4 }, { -7282, 10, -4 }, { -24939, 10, -4 }, { -8525, 10, -4 }, { -2639, 10, -4 }, { -1738, 10, -3 }, { 33524, 10, -4 }, { -10912, 10, -4 }, { 26229, 10, -4 }, { 4325, 10, -4 }, { -7435, 10, -4 }, { -16646, 10, -4 }, { -13772, 10, -4 }, { -1643, 10, -4 }, { -25152, 10, -4 }, { -6343, 10, -4 }, { 4369, 10, -4 }, { 1969, 10, -4 }, { -3545, 10, -3 }, { -12155, 10, -4 }, { -161, 10, -3 }, { -22087, 10, -4 }, { 44291, 10, -4 }, { 31317, 10, -4 }, { -18883, 10, -4 }, { -2175, 10, -4 }, { -14596, 10, -4 }, { 11171, 10, -4 }, { -26071, 10, -4 }, { 119, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "004775E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 889337, 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 { 40709, 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 { "10165383 225 18198367133374554217", "105312 117 18408890615986072636", "10764073 3 16842238352483760011", "11578080 2 18050871944003487185", "11582403 64 17313932014606051831", "12293681 25 16986854973063134838", "12788726 201 17898552422924667203", "133893 2 17908988699542744611", "14114206 34 17632030662675684704", "14251751 93 18187370973203411148", "14279260 333 17168146686206628778", "15163728 17 18189896401268302013", "15664445 248 16823036721411870479", "17899979 19 17832420904941019202", "17921350 177 17315615328042286444", "21330990 113 18200040676314585211", "21860390 5 16666237099151985481", "22907989 373 18264200495077095871", "23419403 2 11729313548295092755", "25265897 201 18125980883823052688", "26353 1 17399506218411101135", "469060 322 17185046501014982084", "5081480 168 16897902992397328709", "550186 7 17243050975160902612", "57527358 35 15938344042603822207", "70251023 43 17828493800743653706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5786, 10, -1 }, { 81, 10, -1 }, { 484, 10, -2 }, { 312, 10, -2 }, { 959, 10, -2 }, { 773, 10, -2 }, { -261, 10, -2 }, { -632, 10, -2 }, { 587, 10, -2 }, { -355, 10, -2 }, { 314, 10, -2 }, { 41, 10, -2 }, { -108, 10, -2 }, { 45, 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 { 1238515, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3247, 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, 62, 112, 60, 156, 52, 179, 168, 151, 211, 230, 49, 140, 153, 227, 56, 134, 161, 150, 186, 201, 29, 152, 121, 9, 181, 76, 107, 45, 171, 124, 26, 78, 80, 64, 48, 177, 59, 225, 40, 104, 210, 2, 85, 184, 25, 154, 82, 202, 87, 94, 6, 187, 96, 204, 199, 217, 12, 18, 3, 110, 126, 197, 43, 115, 196, 111, 172, 114, 207, 143, 165, 226, 5, 39, 71, 42, 116, 147, 79, 218, 67, 98, 191, 37, 89, 190, 108, 159, 77, 198, 13, 231, 83, 86, 81, 35, 155, 68, 215, 119, 149, 222, 132, 192, 178, 4, 11, 41, 113, 24, 66, 38, 7, 216, 65, 58, 105, 170, 63, 200, 34, 214, 91, 182, 188, 220, 109, 146, 102, 15, 127, 173, 175, 46, 221, 19, 169, 139, 27, 57, 162, 157, 30, 129, 51, 120, 54, 69, 8, 14, 36, 72, 75, 164, 232, 166, 167, 213, 185, 205, 74, 47, 183, 97, 53, 194, 137, 125, 21, 84, 209, 195, 193, 118, 203, 224, 16, 180, 189, 138, 142, 176, 99, 212, 163, 73, 158, 100, 31, 23, 135, 144, 206, 92, 174, 233, 95, 106, 103, 10, 55, 128, 101, 28, 219, 136, 33, 160, 133, 122, 131, 88, 44, 148, 145, 17, 223, 229, 90, 123, 208, 141, 22, 70, 228, 61, 20, 117, 93, 32, 50, 130 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 -0.02", "11 0.23", "12 0.24", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.29", "23 0.14", "24 0.57", "25 0.43", "26 0.18", "27 -0.15", "28 0.18", "29 0.16", "3 -0.29", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "43 0.37", "44 0.15", "45 0.15", "5 0.33", "6 -0.57", "7 -0.55", "8 -0.62", "9 -0.15" } }, { 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 4 acceptor", "1 7 donor", "1 8 acceptor", "3 5 6 12 cation", "5 5 6 9 11 12 rings", "6 10 14 15 17 19 20 rings", "6 8 25 26 27 28 29 rings", "6 9 11 13 16 18 21 rings" } } }, count { heavy-atom 29, 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 3 } } }