PC-Compounds ::= { { id { id cid 40713721 }, 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 }, element { s, s, f, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 8, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 23, 25, 26, 26, 27, 28, 28, 28, 30, 30, 30 }, aid2 { 11, 14, 12, 16, 24, 29, 29, 29, 22, 30, 31, 31, 13, 14, 12, 13, 32, 33, 23, 15, 18, 19, 20, 26, 20, 22, 28, 24, 34, 25, 35, 36, 24, 25, 29, 27, 37, 38, 39, 40, 27, 41, 42, 43, 44, 45, 31, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 7518, 10, -4 }, { 43677, 10, -4 }, { -51793, 10, -4 }, { -51125, 10, -4 }, { -63233, 10, -4 }, { -57935, 10, -4 }, { 29948, 10, -4 }, { 11589, 10, -4 }, { 10399, 10, -4 }, { -2805, 10, -4 }, { 16851, 10, -4 }, { 30339, 10, -4 }, { 975, 10, -3 }, { -5042, 10, -4 }, { -17121, 10, -4 }, { 39554, 10, -4 }, { 35864, 10, -4 }, { -28877, 10, -4 }, { -17043, 10, -4 }, { 39093, 10, -4 }, { -40476, 10, -4 }, { 33099, 10, -4 }, { 14365, 10, -4 }, { -40554, 10, -4 }, { -28721, 10, -4 }, { 36786, 10, -4 }, { 33559, 10, -4 }, { 35423, 10, -4 }, { -52938, 10, -4 }, { 1721, 10, -3 }, { 12639, 10, -4 }, { 3165, 10, -3 }, { 31812, 10, -4 }, { -29197, 10, -4 }, { -8182, 10, -4 }, { 41322, 10, -4 }, { 22253, 10, -4 }, { 6161, 10, -4 }, { 18264, 10, -4 }, { -28436, 10, -4 }, { 37099, 10, -4 }, { 31507, 10, -4 }, { 25151, 10, -4 }, { 41791, 10, -4 }, { 38998, 10, -4 }, { 9766, 10, -4 }, { 18178, 10, -4 } }, y { { -17734, 10, -4 }, { -27466, 10, -4 }, { -16062, 10, -4 }, { 21873, 10, -4 }, { 3829, 10, -4 }, { 12512, 10, -4 }, { 30127, 10, -4 }, { 46306, 10, -4 }, { 55671, 10, -4 }, { -31654, 10, -4 }, { -30552, 10, -4 }, { -33398, 10, -4 }, { -36789, 10, -4 }, { -21577, 10, -4 }, { -13692, 10, -4 }, { -10127, 10, -4 }, { 11398, 10, -4 }, { -18756, 10, -4 }, { -1003, 10, -4 }, { -2129, 10, -4 }, { 156, 10, -3 }, { 16928, 10, -4 }, { -48279, 10, -4 }, { -11129, 10, -4 }, { 6622, 10, -4 }, { -4596, 10, -4 }, { 8931, 10, -4 }, { 19815, 10, -4 }, { 9749, 10, -4 }, { 33249, 10, -4 }, { 46373, 10, -4 }, { -44219, 10, -4 }, { -29153, 10, -4 }, { -28625, 10, -4 }, { 3637, 10, -4 }, { -6358, 10, -4 }, { -45196, 10, -4 }, { -5248, 10, -3 }, { -56257, 10, -4 }, { 16509, 10, -4 }, { -10675, 10, -4 }, { 13112, 10, -4 }, { 23025, 10, -4 }, { 2865, 10, -3 }, { 14366, 10, -4 }, { 2553, 10, -3 }, { 34152, 10, -4 } }, z { { -12227, 10, -4 }, { -41, 10, -4 }, { 9232, 10, -4 }, { -821, 10, -3 }, { -8958, 10, -4 }, { 10196, 10, -4 }, { 4744, 10, -4 }, { -8402, 10, -4 }, { 12434, 10, -4 }, { 6954, 10, -4 }, { -569, 10, -3 }, { -10985, 10, -4 }, { 4354, 10, -4 }, { -1184, 10, -4 }, { -1452, 10, -4 }, { 1342, 10, -4 }, { -8992, 10, -4 }, { 4091, 10, -4 }, { -7243, 10, -4 }, { -10077, 10, -4 }, { -1945, 10, -4 }, { 3512, 10, -4 }, { 1241, 10, -3 }, { 3846, 10, -4 }, { -749, 10, -3 }, { 13846, 10, -4 }, { 14931, 10, -4 }, { -21317, 10, -4 }, { -2212, 10, -4 }, { 10347, 10, -4 }, { 4187, 10, -4 }, { -12114, 10, -4 }, { -20977, 10, -4 }, { 864, 10, -3 }, { -1147, 10, -3 }, { -19847, 10, -4 }, { 19341, 10, -4 }, { 18319, 10, -4 }, { 6012, 10, -4 }, { -11988, 10, -4 }, { 22854, 10, -4 }, { 24747, 10, -4 }, { -23324, 10, -4 }, { -20166, 10, -4 }, { -3012, 10, -3 }, { 8012, 10, -4 }, { 21222, 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 "026D3DF900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 694192, 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 { 40656, 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 { "10190206 1 18123503573574310300", "10439779 11 18195795491926152928", "10675989 125 18343300370675862368", "12925494 130 18411135793556675889", "13965767 371 18043513105698674046", "150020 26 18408598184326801869", "151778 21 18266179620133507720", "15238133 3 18336545027838721588", "15322535 138 17548686834723205720", "15475509 84 17687739441952557154", "15483637 11 17619067235689816224", "16067690 210 15575851490838181269", "16992727 255 17973463271771316388", "18681886 176 18199180702812362470", "21133410 52 14662155894064372567", "21344244 78 17829588583866574066", "21860390 5 18272937102828985518", "23559900 14 18188495653277141335", "3298306 158 18412261765918383895", "4015057 19 18338227177386824423", "474 4 18408324367250471222", "4760202 170 18267849603305663125", "5109719 28 18338523044935685123", "513532 50 17918276437788051558", "5776283 40 17832728025151370844", "7808743 9 17828776375954607598" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59398, 10, -2 }, { 1122, 10, -2 }, { 691, 10, -2 }, { 139, 10, -2 }, { 1868, 10, -2 }, { 561, 10, -2 }, { 14, 10, -2 }, { 151, 10, -2 }, { 55, 10, -2 }, { -6, 10, 0 }, { -189, 10, -2 }, { -104, 10, -2 }, { 36, 10, -2 }, { 59, 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 { 1257327, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3391, 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, 61, 137, 79, 99, 49, 172, 128, 104, 151, 181, 63, 111, 51, 147, 148, 35, 39, 89, 160, 129, 195, 36, 82, 153, 140, 23, 18, 22, 45, 86, 71, 131, 183, 122, 67, 176, 106, 32, 127, 194, 92, 15, 125, 170, 182, 139, 98, 12, 94, 70, 136, 109, 29, 197, 16, 166, 143, 44, 134, 87, 60, 47, 145, 74, 154, 62, 24, 103, 34, 115, 4, 174, 146, 26, 91, 68, 159, 177, 21, 105, 130, 169, 196, 78, 102, 10, 185, 30, 107, 135, 152, 186, 43, 80, 83, 112, 52, 42, 138, 188, 17, 163, 77, 76, 100, 72, 38, 114, 190, 108, 156, 9, 95, 3, 58, 187, 19, 64, 124, 93, 27, 118, 165, 123, 142, 191, 132, 84, 55, 54, 53, 116, 57, 158, 48, 117, 175, 171, 178, 90, 110, 5, 41, 126, 31, 25, 85, 141, 69, 167, 7, 155, 184, 157, 20, 46, 179, 113, 50, 164, 37, 162, 96, 173, 88, 13, 59, 56, 8, 119, 97, 33, 133, 28, 120, 81, 65, 189, 75, 121, 6, 2, 66, 150, 73, 161, 168, 40, 144, 14, 101, 180, 193, 149, 11, 192 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 -0.57", "11 -0.14", "12 0.41", "13 0.05", "14 0.33", "15 0.05", "16 0.1", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.33", "20 -0.15", "21 -0.14", "22 0.08", "23 0.18", "24 0.19", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 1.16", "3 -0.19", "30 0.17", "31 0.91", "34 0.15", "35 0.15", "36 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "5 -0.34", "6 -0.34", "7 -0.36", "8 -0.9", "9 -0.9" } }, { 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 { "8", "1 10 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 31 anion", "5 1 10 11 13 14 rings", "6 15 18 19 21 24 25 rings", "6 16 17 20 22 26 27 rings" } } }, count { heavy-atom 31, 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 } } }