PC-Compounds ::= { { id { id cid 20266 }, 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 { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19 }, aid2 { 9, 14, 10, 17, 14, 17, 14, 15, 38, 17, 44, 45, 8, 9, 10, 11, 12, 20, 21, 22, 23, 24, 25, 26, 27, 28, 13, 29, 30, 31, 32, 33, 16, 34, 35, 18, 36, 37, 19, 39, 40, 41, 42, 43 }, order { single, single, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 11, parity any, type tetrahedral } }, 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 { { -1341, 10, -4 }, { 17584, 10, -4 }, { -14881, 10, -4 }, { 16964, 10, -4 }, { -23097, 10, -4 }, { 12693, 10, -4 }, { 22632, 10, -4 }, { 26201, 10, -4 }, { 9711, 10, -4 }, { 20904, 10, -4 }, { 34077, 10, -4 }, { 2834, 10, -3 }, { 31228, 10, -4 }, { -13306, 10, -4 }, { -36833, 10, -4 }, { -45456, 10, -4 }, { 15854, 10, -4 }, { -46068, 10, -4 }, { -55206, 10, -4 }, { 3531, 10, -3 }, { 18263, 10, -4 }, { 7307, 10, -4 }, { 11169, 10, -4 }, { 30224, 10, -4 }, { 12974, 10, -4 }, { 35561, 10, -4 }, { 43538, 10, -4 }, { 32038, 10, -4 }, { 36725, 10, -4 }, { 19448, 10, -4 }, { 32755, 10, -4 }, { 22887, 10, -4 }, { 40259, 10, -4 }, { -37072, 10, -4 }, { -4067, 10, -3 }, { -55592, 10, -4 }, { -41549, 10, -4 }, { -20498, 10, -4 }, { -3606, 10, -3 }, { -49726, 10, -4 }, { -51651, 10, -4 }, { -55507, 10, -4 }, { -65424, 10, -4 }, { 11889, 10, -4 }, { 11064, 10, -4 } }, y { { -884, 10, -3 }, { 20535, 10, -4 }, { -13434, 10, -4 }, { 35582, 10, -4 }, { -13429, 10, -4 }, { 42166, 10, -4 }, { -352, 10, -3 }, { -14365, 10, -4 }, { -7097, 10, -4 }, { 10103, 10, -4 }, { -1898, 10, -4 }, { -28526, 10, -4 }, { -3839, 10, -3 }, { -12043, 10, -4 }, { -16782, 10, -4 }, { -4428, 10, -4 }, { 3296, 10, -3 }, { 4749, 10, -4 }, { 16657, 10, -4 }, { -11281, 10, -4 }, { -14698, 10, -4 }, { 878, 10, -4 }, { -16273, 10, -4 }, { 1273, 10, -3 }, { 9302, 10, -4 }, { -11016, 10, -4 }, { 42, 10, -3 }, { 6154, 10, -4 }, { -28691, 10, -4 }, { -3198, 10, -3 }, { -48432, 10, -4 }, { -38834, 10, -4 }, { -35544, 10, -4 }, { -23192, 10, -4 }, { -22583, 10, -4 }, { -7676, 10, -4 }, { 1205, 10, -4 }, { -11976, 10, -4 }, { 8446, 10, -4 }, { -861, 10, -4 }, { 22658, 10, -4 }, { 23085, 10, -4 }, { 13385, 10, -4 }, { 39505, 10, -4 }, { 5191, 10, -3 } }, z { { 1014, 10, -4 }, { 3862, 10, -4 }, { 18988, 10, -4 }, { -1355, 10, -3 }, { -2707, 10, -4 }, { 8062, 10, -4 }, { 2039, 10, -4 }, { -8558, 10, -4 }, { 977, 10, -3 }, { -5198, 10, -4 }, { 1224, 10, -3 }, { -308, 10, -3 }, { -14311, 10, -4 }, { 6903, 10, -4 }, { 263, 10, -4 }, { 2634, 10, -4 }, { -1621, 10, -4 }, { -9598, 10, -4 }, { -7152, 10, -4 }, { -13868, 10, -4 }, { -16138, 10, -4 }, { 1692, 10, -3 }, { 15595, 10, -4 }, { -10373, 10, -4 }, { -12743, 10, -4 }, { 18118, 10, -4 }, { 7221, 10, -4 }, { 19387, 10, -4 }, { 3954, 10, -4 }, { 2283, 10, -4 }, { -10233, 10, -4 }, { -21388, 10, -4 }, { -19804, 10, -4 }, { 9143, 10, -4 }, { -8196, 10, -4 }, { 5277, 10, -4 }, { 11199, 10, -4 }, { -12416, 10, -4 }, { -12097, 10, -4 }, { -18275, 10, -4 }, { 1286, 10, -4 }, { -16006, 10, -4 }, { -4985, 10, -4 }, { 17818, 10, -4 }, { 5759, 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 "00004F2A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 227868, 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 { 35522, 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 { "116883 192 18195810661370970270", "12788726 201 17902237715370975050", "14178000 15 18340772546366911970", "14251764 38 18261667194881392757", "14866123 147 17114948786384876139", "15003188 100 18263064579966155485", "15210252 30 17823151050849038108", "15295992 7 17822292405408795937", "15420108 30 17981020210487182320", "15806764 133 18116173146003919355", "15880784 105 11747233307685386781", "17539 30 17763473816106621646", "18186145 218 17822004307619290759", "18335252 114 18195518192027393285", "20567600 299 18341323504714302673", "20645477 70 17917434194100626903", "21524375 3 17471582495772953688", "21860390 5 18411414025030945805", "22289505 5 18409165480886678206", "22620623 9 17406860388128752518", "23419403 2 17055522511282143698", "23559900 14 18343017787534012507", "266924 78 17908742670615058706", "3060560 45 18197507418603604134", "5281201 14 18411140234283743399", "58779409 8 16969432812327052214", "633830 44 18113615664904735807", "6443956 14 18337674122621386654", "7399639 24 17760375783049730123", "81228 2 18119538626668850296", "9971528 1 18270957951448991082" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35757, 10, -2 }, { 913, 10, -2 }, { 48, 10, -1 }, { 129, 10, -2 }, { 1533, 10, -2 }, { 47, 10, -1 }, { -13, 10, -2 }, { -264, 10, -2 }, { 238, 10, -2 }, { -513, 10, -2 }, { 128, 10, -2 }, { -37, 10, -2 }, { -24, 10, -2 }, { 16, 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 { 676975, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2195, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 138, 67, 144, 122, 139, 171, 20, 161, 99, 111, 112, 82, 92, 102, 36, 90, 142, 72, 113, 123, 34, 181, 28, 117, 120, 19, 173, 88, 177, 63, 21, 81, 152, 159, 127, 185, 39, 124, 87, 114, 47, 40, 80, 125, 151, 143, 133, 169, 56, 154, 191, 110, 60, 44, 46, 86, 71, 121, 130, 85, 16, 170, 175, 176, 43, 153, 109, 104, 96, 103, 74, 78, 149, 26, 148, 98, 15, 41, 183, 164, 172, 57, 27, 94, 23, 59, 53, 135, 158, 132, 107, 188, 76, 106, 5, 22, 33, 146, 12, 79, 83, 150, 84, 168, 6, 160, 174, 115, 65, 100, 129, 64, 118, 167, 116, 182, 91, 32, 131, 10, 189, 145, 58, 136, 68, 119, 186, 50, 52, 157, 66, 95, 89, 101, 45, 190, 25, 163, 29, 162, 108, 134, 48, 179, 69, 187, 42, 178, 128, 49, 140, 93, 37, 137, 7, 180, 97, 3, 35, 38, 14, 51, 13, 184, 11, 166, 77, 54, 55, 17, 61, 31, 73, 165, 24, 70, 75, 141, 156, 126, 18, 30, 105, 2, 155, 62, 9, 147, 8, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.43", "10 0.28", "14 0.78", "15 0.3", "17 0.78", "2 -0.43", "3 -0.57", "38 0.37", "4 -0.57", "44 0.37", "45 0.37", "5 -0.73", "6 -0.8", "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 { 12, 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 { "7", "1 11 hydrophobe", "1 13 hydrophobe", "1 19 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }