PC-Compounds ::= { { id { id cid 10430788 }, 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 }, element { f, o, o, o, o, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 19, 11, 22, 10, 23, 15, 26, 13, 7, 9, 13, 8, 30, 31, 10, 12, 11, 14, 16, 17, 15, 32, 21, 19, 33, 18, 18, 34, 20, 35, 36, 20, 37, 38, 39, 40, 24, 25, 41, 42, 43, 27, 44, 28, 45, 46, 47, 48, 29, 49, 29, 50, 51 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, 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, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -13124, 10, -4 }, { -25459, 10, -4 }, { 17073, 10, -4 }, { 51909, 10, -4 }, { 149, 10, -2 }, { 1446, 10, -4 }, { 6019, 10, -4 }, { 20689, 10, -4 }, { -941, 10, -3 }, { 25575, 10, -4 }, { -22239, 10, -4 }, { 29538, 10, -4 }, { 6384, 10, -4 }, { -5838, 10, -4 }, { 43272, 10, -4 }, { 3931, 10, -3 }, { -32477, 10, -4 }, { 48158, 10, -4 }, { -16077, 10, -4 }, { -29396, 10, -4 }, { 746, 10, -4 }, { -32727, 10, -4 }, { 22929, 10, -4 }, { -29071, 10, -4 }, { -43476, 10, -4 }, { 65821, 10, -4 }, { -36401, 10, -4 }, { -50806, 10, -4 }, { -47269, 10, -4 }, { 3664, 10, -4 }, { 512, 10, -4 }, { 25884, 10, -4 }, { 4514, 10, -4 }, { 43818, 10, -4 }, { -42913, 10, -4 }, { 58699, 10, -4 }, { -37364, 10, -4 }, { 5194, 10, -4 }, { 3278, 10, -4 }, { -10065, 10, -4 }, { 14722, 10, -4 }, { 29272, 10, -4 }, { 28191, 10, -4 }, { -20717, 10, -4 }, { -46244, 10, -4 }, { 69293, 10, -4 }, { 71213, 10, -4 }, { 68229, 10, -4 }, { -33656, 10, -4 }, { -59269, 10, -4 }, { -52979, 10, -4 } }, y { { 45437, 10, -4 }, { -6163, 10, -4 }, { 12448, 10, -4 }, { -20666, 10, -4 }, { -7353, 10, -4 }, { 1699, 10, -4 }, { -6689, 10, -4 }, { -5309, 10, -4 }, { 11089, 10, -4 }, { 4207, 10, -4 }, { 6612, 10, -4 }, { -13671, 10, -4 }, { 582, 10, -4 }, { 23779, 10, -4 }, { -12519, 10, -4 }, { 5359, 10, -4 }, { 15675, 10, -4 }, { -3004, 10, -4 }, { 32842, 10, -4 }, { 2879, 10, -3 }, { 10575, 10, -4 }, { -13661, 10, -4 }, { 21879, 10, -4 }, { -13499, 10, -4 }, { -2113, 10, -3 }, { -18935, 10, -4 }, { -21051, 10, -4 }, { -28682, 10, -4 }, { -28641, 10, -4 }, { -17071, 10, -4 }, { -4574, 10, -4 }, { -21383, 10, -4 }, { 26955, 10, -4 }, { 1251, 10, -3 }, { 12726, 10, -4 }, { -158, 10, -3 }, { 35856, 10, -4 }, { 8787, 10, -4 }, { 20783, 10, -4 }, { 9399, 10, -4 }, { 27587, 10, -4 }, { 2907, 10, -3 }, { 16917, 10, -4 }, { -7691, 10, -4 }, { -21167, 10, -4 }, { -9002, 10, -4 }, { -26223, 10, -4 }, { -21157, 10, -4 }, { -21014, 10, -4 }, { -34591, 10, -4 }, { -34518, 10, -4 } }, z { { -3429, 10, -4 }, { 10774, 10, -4 }, { -19761, 10, -4 }, { 7248, 10, -4 }, { 26533, 10, -4 }, { 9125, 10, -4 }, { -1654, 10, -4 }, { -4068, 10, -4 }, { 6285, 10, -4 }, { -13019, 10, -4 }, { 7277, 10, -4 }, { 274, 10, -3 }, { 2245, 10, -3 }, { 2799, 10, -4 }, { 593, 10, -4 }, { -15164, 10, -4 }, { 4525, 10, -4 }, { -8359, 10, -4 }, { 46, 10, -4 }, { 909, 10, -4 }, { 32291, 10, -4 }, { 1693, 10, -4 }, { -28713, 10, -4 }, { -1165, 10, -3 }, { 618, 10, -3 }, { 4593, 10, -4 }, { -20805, 10, -4 }, { -2973, 10, -4 }, { -16467, 10, -4 }, { 1019, 10, -4 }, { -10875, 10, -4 }, { 947, 10, -3 }, { 2155, 10, -4 }, { -21959, 10, -4 }, { 5252, 10, -4 }, { -10488, 10, -4 }, { -1213, 10, -4 }, { 42138, 10, -4 }, { 29337, 10, -4 }, { 33338, 10, -4 }, { -33183, 10, -4 }, { -2342, 10, -3 }, { -36938, 10, -4 }, { -15365, 10, -4 }, { 1668, 10, -3 }, { 7635, 10, -4 }, { 10733, 10, -4 }, { -5858, 10, -4 }, { -31314, 10, -4 }, { 404, 10, -4 }, { -23595, 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 "009F294400000012" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1347269, 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 { 35524, 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 { "10622 236 18261103029109673146", "11578080 2 17917990620415243217", "1200032 147 14347173652689687183", "12553582 1 18341048644361696303", "12633257 1 16056598832588862511", "12714826 92 17988931054556231667", "12788726 201 18339372936673830790", "13009979 54 18408605855232838246", "13583140 156 17559660768875772222", "13911987 19 17249237024815580636", "15131766 46 15650761368267060869", "15420108 30 17393880657267505004", "17349148 13 18113626681384651474", "1813 80 18058175105971332735", "19026451 147 18193554699517723735", "20775438 99 17330534957987701711", "2132832 1 18260827111835805404", "23402539 116 18041283158578597770", "23598288 3 18262252014639252993", "3388396 114 18044392731838860876", "397830 11 17917413325856440026", "4015057 19 17313680321154091572", "469060 322 18199486474719032467", "57527293 21 17703508886841346246", "6669772 16 17473831005172698509", "6700243 42 17772784660758802524", "7164475 11 18410299094665749166", "7471813 234 18335984259090526612", "7970288 3 18340484598991771655" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56107, 10, -2 }, { 1096, 10, -2 }, { 391, 10, -2 }, { 238, 10, -2 }, { 767, 10, -2 }, { 277, 10, -2 }, { 44, 10, -2 }, { -1176, 10, -2 }, { -222, 10, -2 }, { -444, 10, -2 }, { -105, 10, -2 }, { 98, 10, -2 }, { 57, 10, -2 }, { -256, 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 { 1214284, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3092, 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 { 18, 80, 63, 157, 71, 139, 27, 145, 116, 84, 103, 168, 159, 151, 163, 8, 108, 79, 24, 78, 85, 154, 40, 14, 42, 144, 91, 57, 30, 129, 111, 156, 5, 162, 142, 95, 137, 75, 100, 47, 106, 98, 105, 66, 93, 124, 104, 39, 165, 119, 134, 34, 155, 149, 126, 109, 7, 128, 19, 138, 83, 43, 64, 135, 58, 29, 164, 45, 35, 9, 141, 115, 41, 21, 73, 94, 61, 118, 68, 52, 86, 54, 153, 130, 92, 147, 46, 32, 16, 101, 127, 123, 49, 50, 65, 44, 117, 37, 48, 26, 140, 77, 166, 136, 87, 60, 148, 132, 113, 74, 112, 160, 89, 70, 125, 171, 13, 15, 110, 10, 69, 170, 133, 62, 96, 72, 158, 12, 31, 82, 81, 121, 107, 99, 22, 51, 120, 152, 6, 28, 17, 56, 53, 102, 131, 55, 167, 169, 114, 11, 67, 59, 33, 97, 23, 4, 143, 90, 122, 3, 2, 36, 25, 146, 161, 88, 38, 1, 20, 150, 76 } } } } }, 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 -0.19", "10 0.08", "11 0.08", "12 -0.15", "13 0.57", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.17", "20 -0.15", "21 0.06", "22 0.08", "23 0.28", "24 -0.15", "25 -0.15", "26 0.28", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "44 0.15", "45 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.48", "7 0.44", "8 -0.14", "9 0.12" } }, { 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 { 8, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 22 24 25 27 28 29 rings", "6 8 10 12 15 16 18 rings", "6 9 11 14 17 19 20 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 1 } } }