PC-Compounds ::= { { id { id cid 70698745 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 8, 45, 12, 53, 15, 54, 15, 6, 9, 25, 26, 10, 27, 28, 8, 11, 29, 30, 13, 31, 11, 32, 15, 33, 34, 35, 14, 16, 36, 18, 39, 17, 37, 38, 21, 40, 41, 42, 43, 20, 44, 22, 23, 46, 47, 22, 49, 24, 48, 50, 24, 51, 52 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 7, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 14, bottom 16, below 36, parity any, type tetrahedral }, planar { left 9, ltop 5, lbottom 32, right 11, rtop 7, rbottom 35, parity same, type planar }, planar { left 13, ltop 8, lbottom 39, right 18, rtop 44, rbottom 20, parity opposite, type planar }, planar { left 16, ltop 12, lbottom 40, right 21, rtop 48, rbottom 24, parity opposite, type planar }, planar { left 20, ltop 18, lbottom 49, right 22, rtop 19, rbottom 50, parity same, type planar }, planar { left 23, ltop 19, lbottom 51, right 24, rtop 21, rbottom 52, parity same, 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 }, conformers { { x { { -2091, 10, -4 }, { 39802, 10, -4 }, { -76777, 10, -4 }, { -69669, 10, -4 }, { -29072, 10, -4 }, { -43035, 10, -4 }, { -21438, 10, -4 }, { -10973, 10, -4 }, { -1897, 10, -3 }, { -5343, 10, -3 }, { -15561, 10, -4 }, { 3457, 10, -3 }, { -3678, 10, -4 }, { 29959, 10, -4 }, { -67248, 10, -4 }, { 44829, 10, -4 }, { 23066, 10, -4 }, { 9398, 10, -4 }, { 38647, 10, -4 }, { 15654, 10, -4 }, { 43019, 10, -4 }, { 28912, 10, -4 }, { 51137, 10, -4 }, { 5295, 10, -3 }, { -29072, 10, -4 }, { -26075, 10, -4 }, { -42997, 10, -4 }, { -45819, 10, -4 }, { -26049, 10, -4 }, { -29537, 10, -4 }, { -16274, 10, -4 }, { -14354, 10, -4 }, { -51079, 10, -4 }, { -53532, 10, -4 }, { -8241, 10, -4 }, { 25741, 10, -4 }, { 23095, 10, -4 }, { 38535, 10, -4 }, { -10406, 10, -4 }, { 54178, 10, -4 }, { 2988, 10, -3 }, { 14386, 10, -4 }, { 19598, 10, -4 }, { 15862, 10, -4 }, { -7448, 10, -4 }, { 41714, 10, -4 }, { 34552, 10, -4 }, { 33523, 10, -4 }, { 9228, 10, -4 }, { 32803, 10, -4 }, { 59026, 10, -4 }, { 62287, 10, -4 }, { 32823, 10, -4 }, { -8572, 10, -3 } }, y { { -285, 10, -2 }, { 32737, 10, -4 }, { 7415, 10, -4 }, { 14423, 10, -4 }, { 4271, 10, -4 }, { 8494, 10, -4 }, { -16864, 10, -4 }, { -27959, 10, -4 }, { 6394, 10, -4 }, { 601, 10, -3 }, { -3015, 10, -4 }, { 2787, 10, -3 }, { -26973, 10, -4 }, { 39674, 10, -4 }, { 9761, 10, -4 }, { 19113, 10, -4 }, { 35821, 10, -4 }, { -25686, 10, -4 }, { -22874, 10, -4 }, { -24801, 10, -4 }, { 6015, 10, -4 }, { -23522, 10, -4 }, { -15451, 10, -4 }, { -2352, 10, -4 }, { -6005, 10, -4 }, { 10424, 10, -4 }, { 19123, 10, -4 }, { 2938, 10, -4 }, { -18136, 10, -4 }, { -18247, 10, -4 }, { -37568, 10, -4 }, { 16207, 10, -4 }, { 11975, 10, -4 }, { -4601, 10, -4 }, { -546, 10, -4 }, { 21885, 10, -4 }, { 45905, 10, -4 }, { 46155, 10, -4 }, { -27396, 10, -4 }, { 23878, 10, -4 }, { 30469, 10, -4 }, { 29436, 10, -4 }, { 44792, 10, -4 }, { -25464, 10, -4 }, { -29749, 10, -4 }, { -33159, 10, -4 }, { -18942, 10, -4 }, { 1704, 10, -4 }, { -25345, 10, -4 }, { -23347, 10, -4 }, { -21051, 10, -4 }, { 2263, 10, -4 }, { 37972, 10, -4 }, { 9894, 10, -4 } }, z { { 24579, 10, -4 }, { 20357, 10, -4 }, { -15497, 10, -4 }, { 4915, 10, -4 }, { -4574, 10, -4 }, { 24, 10, -4 }, { 15447, 10, -4 }, { 13478, 10, -4 }, { 6317, 10, -4 }, { -10843, 10, -4 }, { 15242, 10, -4 }, { 8006, 10, -4 }, { 297, 10, -4 }, { -666, 10, -4 }, { -6141, 10, -4 }, { 1345, 10, -4 }, { -13704, 10, -4 }, { -2497, 10, -4 }, { -5742, 10, -4 }, { -1549, 10, -3 }, { -919, 10, -4 }, { -17159, 10, -4 }, { -9519, 10, -4 }, { -7257, 10, -4 }, { -8341, 10, -4 }, { -13158, 10, -4 }, { 2776, 10, -4 }, { 9076, 10, -4 }, { 25333, 10, -4 }, { 8237, 10, -4 }, { 13419, 10, -4 }, { 7022, 10, -4 }, { -19723, 10, -4 }, { -13568, 10, -4 }, { 22887, 10, -4 }, { 10588, 10, -4 }, { 5214, 10, -4 }, { -2894, 10, -4 }, { -8289, 10, -4 }, { -1529, 10, -4 }, { -20386, 10, -4 }, { -11774, 10, -4 }, { -18929, 10, -4 }, { 6212, 10, -4 }, { 32597, 10, -4 }, { -3395, 10, -4 }, { 3572, 10, -4 }, { 2053, 10, -4 }, { -2423, 10, -3 }, { -27314, 10, -4 }, { -1448, 10, -3 }, { -10355, 10, -4 }, { 24654, 10, -4 }, { -12318, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C6F900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 263917, 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 { 4573, 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 { "10811444 77 18410857672063057028", "10816530 23 17908415106566373280", "11374522 363 17832706047065582989", "12838863 1 18198897025250229562", "13402501 40 18335141956069521556", "13533116 47 18202002127047914892", "1361 2 18343015597026461869", "13773456 30 18198615734724997920", "14251764 38 18264489674998463918", "14428016 6 18343017787670733721", "14681490 219 18271243807741191353", "14725015 67 18262788554791324384", "15003188 100 18413672400439573862", "15003188 8 18270389625077678280", "20554085 129 17312821542195232523", "21049683 118 17894619370757864547", "21475661 188 18335140938220372254", "4371632 12 17559386075114281120", "53794403 172 18262244433558070532", "57634706 280 18259983778212638187" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1575, 10, -2 }, { 508, 10, -2 }, { 18, 10, -1 }, { 2688, 10, -2 }, { 224, 10, -2 }, { -56, 10, -2 }, { 1, 10, 1 }, { 593, 10, -2 }, { -691, 10, -2 }, { -53, 10, -2 }, { 18, 10, -2 }, { -6, 10, -1 }, { 315, 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 { 902446, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2841, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 99, 68, 70, 110, 97, 53, 105, 112, 27, 89, 46, 77, 14, 57, 98, 58, 42, 55, 6, 5, 60, 88, 101, 115, 120, 28, 39, 116, 111, 65, 74, 21, 75, 90, 95, 43, 63, 36, 4, 102, 30, 20, 81, 100, 8, 85, 78, 45, 76, 9, 37, 2, 56, 23, 79, 73, 26, 104, 29, 35, 33, 72, 47, 118, 50, 34, 86, 69, 109, 51, 122, 67, 107, 96, 31, 91, 24, 117, 82, 22, 121, 114, 108, 94, 54, 71, 59, 48, 13, 41, 16, 25, 93, 49, 84, 113, 106, 3, 64, 17, 7, 80, 92, 12, 38, 18, 61, 44, 103, 40, 66, 52, 87, 119, 62, 15, 19, 10, 83, 32, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.68", "10 0.06", "11 -0.29", "12 0.42", "13 -0.29", "15 0.66", "16 -0.29", "18 -0.15", "19 0.28", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.29", "23 -0.29", "24 -0.15", "3 -0.65", "32 0.15", "35 0.15", "39 0.15", "4 -0.57", "40 0.15", "44 0.15", "45 0.4", "48 0.15", "49 0.15", "5 0.14", "50 0.15", "51 0.15", "52 0.15", "53 0.4", "54 0.5", "7 0.14", "8 0.42", "9 -0.29" } }, { 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 { 13, 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 { "9", "1 1 acceptor", "1 1 donor", "1 17 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 15 anion", "4 5 6 9 10 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }