PC-Compounds ::= { { id { id cid 44225658 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36 }, aid2 { 8, 9, 17, 24, 20, 58, 23, 24, 26, 20, 26, 57, 10, 13, 37, 11, 14, 38, 12, 39, 40, 12, 41, 42, 18, 19, 43, 44, 15, 45, 16, 21, 17, 46, 47, 20, 48, 49, 50, 22, 51, 52, 53, 54, 55, 23, 56, 25, 28, 27, 59, 60, 31, 29, 32, 30, 61, 30, 62, 63, 33, 64, 65, 66, 67, 34, 68, 35, 69, 36, 70, 71, 72, 73 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 13, bottom 10, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 11, bottom 14, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 16, bottom 20, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 7, bottom 17, below 52, parity clockwise, type tetrahedral }, planar { left 14, ltop 9, lbottom 45, right 15, rtop 16, rbottom 21, parity same, type planar }, planar { left 19, ltop 13, lbottom 51, right 22, rtop 56, rbottom 23, parity opposite, type planar }, planar { left 27, ltop 25, lbottom 32, right 29, rtop 30, rbottom 62, parity same, type planar }, planar { left 28, ltop 24, lbottom 61, right 30, rtop 63, rbottom 29, parity opposite, type planar }, planar { left 31, ltop 26, lbottom 64, right 33, rtop 34, rbottom 68, parity same, type planar }, planar { left 34, ltop 33, lbottom 69, right 35, rtop 70, rbottom 36, parity opposite, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -26072, 10, -4 }, { 19757, 10, -4 }, { 4478, 10, -3 }, { -30693, 10, -4 }, { 19682, 10, -4 }, { 44172, 10, -4 }, { 42554, 10, -4 }, { -3997, 10, -3 }, { -21536, 10, -4 }, { -48422, 10, -4 }, { -28616, 10, -4 }, { -43531, 10, -4 }, { -43698, 10, -4 }, { -6609, 10, -4 }, { 2483, 10, -4 }, { 17337, 10, -4 }, { 24651, 10, -4 }, { -51679, 10, -4 }, { -34378, 10, -4 }, { 39652, 10, -4 }, { -1093, 10, -4 }, { -37085, 10, -4 }, { -27352, 10, -4 }, { 17933, 10, -4 }, { -13749, 10, -4 }, { 44575, 10, -4 }, { -4585, 10, -4 }, { 13405, 10, -4 }, { 5322, 10, -4 }, { 9377, 10, -4 }, { 47374, 10, -4 }, { -7025, 10, -4 }, { 37299, 10, -4 }, { 23463, 10, -4 }, { 133, 10, -2 }, { -1022, 10, -4 }, { -41489, 10, -4 }, { -24042, 10, -4 }, { -47374, 10, -4 }, { -59022, 10, -4 }, { -25369, 10, -4 }, { -26135, 10, -4 }, { -54102, 10, -4 }, { -4299, 10, -3 }, { -3002, 10, -4 }, { 21623, 10, -4 }, { 18673, 10, -4 }, { 22907, 10, -4 }, { -62353, 10, -4 }, { -47853, 10, -4 }, { -24873, 10, -4 }, { 44744, 10, -4 }, { 5487, 10, -4 }, { -11308, 10, -4 }, { -1, 10, -3 }, { -4657, 10, -3 }, { 43041, 10, -4 }, { 53965, 10, -4 }, { -15278, 10, -4 }, { -9279, 10, -4 }, { 13593, 10, -4 }, { 11009, 10, -4 }, { 971, 10, -3 }, { 577, 10, -2 }, { -5735, 10, -4 }, { -105, 10, -4 }, { -17187, 10, -4 }, { 39543, 10, -4 }, { 21069, 10, -4 }, { 15265, 10, -4 }, { -6682, 10, -4 }, { -2225, 10, -4 }, { -5374, 10, -4 } }, y { { 12942, 10, -4 }, { 172, 10, -3 }, { 2703, 10, -3 }, { -4337, 10, -3 }, { -8586, 10, -4 }, { -887, 10, -3 }, { 14241, 10, -4 }, { 9981, 10, -4 }, { 23613, 10, -4 }, { 2213, 10, -3 }, { 36572, 10, -4 }, { 34431, 10, -4 }, { -2397, 10, -4 }, { 24497, 10, -4 }, { 26103, 10, -4 }, { 25769, 10, -4 }, { 14195, 10, -4 }, { 42577, 10, -4 }, { -13855, 10, -4 }, { 1484, 10, -3 }, { 28564, 10, -4 }, { -23888, 10, -4 }, { -34774, 10, -4 }, { -8641, 10, -4 }, { -34763, 10, -4 }, { 2307, 10, -4 }, { -45554, 10, -4 }, { -20315, 10, -4 }, { -43684, 10, -4 }, { -31441, 10, -4 }, { 4501, 10, -4 }, { -59308, 10, -4 }, { 4866, 10, -4 }, { 3195, 10, -4 }, { 354, 10, -3 }, { 1835, 10, -4 }, { 7697, 10, -4 }, { 2092, 10, -3 }, { 23946, 10, -4 }, { 20195, 10, -4 }, { 44878, 10, -4 }, { 3919, 10, -3 }, { -5232, 10, -4 }, { -156, 10, -4 }, { 23239, 10, -4 }, { 35415, 10, -4 }, { 24987, 10, -4 }, { 14822, 10, -4 }, { 40715, 10, -4 }, { 51289, 10, -4 }, { -13383, 10, -4 }, { 6501, 10, -4 }, { 36197, 10, -4 }, { 32253, 10, -4 }, { 19375, 10, -4 }, { -24282, 10, -4 }, { 23031, 10, -4 }, { 27733, 10, -4 }, { -3622, 10, -3 }, { -24893, 10, -4 }, { -19577, 10, -4 }, { -52349, 10, -4 }, { -3208, 10, -3 }, { 5821, 10, -4 }, { -59164, 10, -4 }, { -66779, 10, -4 }, { -62695, 10, -4 }, { 6505, 10, -4 }, { 1518, 10, -4 }, { 518, 10, -3 }, { 10852, 10, -4 }, { -72, 10, -4 }, { -6603, 10, -4 } }, z { { 5417, 10, -4 }, { -9676, 10, -4 }, { -17578, 10, -4 }, { -11011, 10, -4 }, { -30385, 10, -4 }, { 3439, 10, -4 }, { 1752, 10, -4 }, { 3272, 10, -4 }, { -3088, 10, -4 }, { 7376, 10, -4 }, { 989, 10, -4 }, { 146, 10, -4 }, { 11555, 10, -4 }, { -1448, 10, -4 }, { -11268, 10, -4 }, { -8122, 10, -4 }, { -15113, 10, -4 }, { -6695, 10, -4 }, { 8729, 10, -4 }, { -12429, 10, -4 }, { -25678, 10, -4 }, { 291, 10, -4 }, { -2858, 10, -4 }, { -18304, 10, -4 }, { 4082, 10, -4 }, { 848, 10, -3 }, { -1177, 10, -4 }, { -10412, 10, -4 }, { -10129, 10, -4 }, { -16709, 10, -4 }, { 2294, 10, -3 }, { 4527, 10, -4 }, { 31772, 10, -4 }, { 27901, 10, -4 }, { 36646, 10, -4 }, { 32768, 10, -4 }, { -7371, 10, -4 }, { -1342, 10, -3 }, { 18149, 10, -4 }, { 5368, 10, -4 }, { -5388, 10, -4 }, { 11358, 10, -4 }, { 9562, 10, -4 }, { 22273, 10, -4 }, { 875, 10, -3 }, { -11107, 10, -4 }, { 2741, 10, -4 }, { -25925, 10, -4 }, { -7226, 10, -4 }, { -11905, 10, -4 }, { 13958, 10, -4 }, { -17392, 10, -4 }, { -29973, 10, -4 }, { -26947, 10, -4 }, { -31519, 10, -4 }, { -4978, 10, -4 }, { 6822, 10, -4 }, { -14471, 10, -4 }, { 14841, 10, -4 }, { 2719, 10, -4 }, { 412, 10, -4 }, { -13483, 10, -4 }, { -27558, 10, -4 }, { 25943, 10, -4 }, { 154, 10, -2 }, { 494, 10, -4 }, { 229, 10, -3 }, { 42272, 10, -4 }, { 17456, 10, -4 }, { 47215, 10, -4 }, { 35293, 10, -4 }, { 22055, 10, -4 }, { 38208, 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 "02A2D47A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 648486, 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 { 45718, 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 { "12156800 1 18198051676516280064", "12788726 201 18046062924254922026", "13383668 262 16194179520488390717", "13617811 41 18267015232571716987", "13642711 20 16630536162577271854", "14028597 1 17322650326082337112", "16067690 210 17975694205588891538", "20511986 3 17749381577094384205", "20764821 26 18408890611712327567", "23516275 137 17828799177661669320", "23559900 14 17686908220289651325", "25265897 201 17176851342509782953", "35225 105 17474045165290145522", "3882209 13 17336443703362574231", "4394409 98 18118655903631982159", "463206 1 17761512674067520143", "5081480 168 8788880887460547405", "550186 83 17170413817977764925", "581034 39 18412539916521816619" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70067, 10, -2 }, { 962, 10, -2 }, { 738, 10, -2 }, { 303, 10, -2 }, { 3, 10, 0 }, { 1054, 10, -2 }, { 218, 10, -2 }, { -892, 10, -2 }, { 257, 10, -2 }, { 594, 10, -2 }, { -305, 10, -2 }, { -391, 10, -2 }, { -99, 10, -2 }, { 32, 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 { 142256, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4017, 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, 92, 59, 98, 18, 87, 54, 93, 20, 42, 61, 103, 36, 24, 64, 100, 23, 90, 83, 72, 48, 21, 94, 77, 5, 91, 45, 32, 74, 78, 10, 99, 29, 97, 52, 44, 22, 85, 60, 70, 80, 27, 12, 73, 69, 56, 31, 96, 33, 104, 26, 102, 7, 47, 86, 16, 14, 89, 34, 49, 15, 41, 67, 2, 28, 51, 55, 66, 19, 79, 35, 68, 4, 38, 63, 81, 101, 6, 17, 76, 71, 62, 3, 53, 39, 11, 43, 65, 95, 46, 40, 57, 82, 75, 58, 13, 50, 9, 88, 30, 8, 84, 25, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.56", "10 0.14", "11 0.14", "12 -0.28", "13 0.14", "14 -0.29", "15 -0.28", "16 0.14", "17 0.28", "18 -0.3", "19 -0.29", "2 -0.43", "20 0.58", "21 0.14", "22 -0.14", "23 0.49", "24 0.71", "25 0.2", "26 0.62", "27 -0.28", "28 -0.14", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.14", "32 0.14", "33 -0.15", "34 -0.15", "35 -0.29", "36 0.14", "4 -0.57", "45 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "56 0.15", "57 0.37", "58 0.4", "6 -0.57", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.73", "70 0.15", "8 0.28", "9 0.42" } }, { 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 { 66, 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 1 acceptor", "1 3 acceptor", "1 3 donor", "1 36 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 6, bond-chiral-def 6, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 145 } } }