PC-Compounds ::= { { id { id cid 45702657 }, 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 }, element { f, f, f, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 30, 30, 30, 16, 24, 19, 24, 15, 13, 15, 34, 9, 10, 12, 22, 11, 22, 15, 18, 31, 14, 32, 33, 17, 20, 17, 19, 38, 35, 36, 37, 21, 21, 39, 40, 23, 25, 27, 41, 42, 26, 43, 28, 30, 29, 44, 29, 45, 46 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 8, top 15, bottom 18, below 31, 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, 46 }, conformers { { x { { 4876, 10, -3 }, { 33819, 10, -4 }, { 34181, 10, -4 }, { 11873, 10, -4 }, { 26532, 10, -4 }, { -36187, 10, -4 }, { -32631, 10, -4 }, { -28758, 10, -4 }, { -15906, 10, -4 }, { -30995, 10, -4 }, { -18884, 10, -4 }, { -40118, 10, -4 }, { -2856, 10, -3 }, { -13813, 10, -4 }, { -36144, 10, -4 }, { 5063, 10, -4 }, { -8632, 10, -4 }, { -44828, 10, -4 }, { 13434, 10, -4 }, { -526, 10, -3 }, { 8573, 10, -4 }, { -10098, 10, -4 }, { 41, 10, -2 }, { 25468, 10, -4 }, { 12634, 10, -4 }, { 26455, 10, -4 }, { 9386, 10, -4 }, { 31741, 10, -4 }, { 23207, 10, -4 }, { 35586, 10, -4 }, { -48152, 10, -4 }, { -33992, 10, -4 }, { -31747, 10, -4 }, { -32872, 10, -4 }, { -36816, 10, -4 }, { -47957, 10, -4 }, { -53308, 10, -4 }, { -15077, 10, -4 }, { -9348, 10, -4 }, { 15204, 10, -4 }, { 29907, 10, -4 }, { 31129, 10, -4 }, { 8768, 10, -4 }, { 2994, 10, -4 }, { 42474, 10, -4 }, { 27324, 10, -4 } }, y { { 11508, 10, -4 }, { 6163, 10, -4 }, { -4052, 10, -4 }, { -40787, 10, -4 }, { -31761, 10, -4 }, { -13791, 10, -4 }, { -10395, 10, -4 }, { 17288, 10, -4 }, { 14033, 10, -4 }, { 28927, 10, -4 }, { 3381, 10, -3 }, { 8315, 10, -4 }, { -23803, 10, -4 }, { -25723, 10, -4 }, { -6435, 10, -4 }, { -3429, 10, -3 }, { -32754, 10, -4 }, { 12186, 10, -4 }, { -29135, 10, -4 }, { -20455, 10, -4 }, { -22156, 10, -4 }, { 24684, 10, -4 }, { 2649, 10, -3 }, { -39148, 10, -4 }, { 16825, 10, -4 }, { 18586, 10, -4 }, { 37918, 10, -4 }, { 30013, 10, -4 }, { 3968, 10, -3 }, { 8259, 10, -4 }, { 1008, 10, -3 }, { -30878, 10, -4 }, { -25756, 10, -4 }, { -356, 10, -3 }, { 10906, 10, -4 }, { 22677, 10, -4 }, { 6003, 10, -4 }, { -36874, 10, -4 }, { -14982, 10, -4 }, { -18096, 10, -4 }, { -49064, 10, -4 }, { -33854, 10, -4 }, { 7818, 10, -4 }, { 45624, 10, -4 }, { 31577, 10, -4 }, { 48578, 10, -4 } }, z { { 6133, 10, -4 }, { 20999, 10, -4 }, { 1871, 10, -4 }, { 11948, 10, -4 }, { -4915, 10, -4 }, { 15318, 10, -4 }, { -7388, 10, -4 }, { 1591, 10, -4 }, { 3572, 10, -4 }, { -4664, 10, -4 }, { -7049, 10, -4 }, { 6154, 10, -4 }, { -10734, 10, -4 }, { -949, 10, -3 }, { 5471, 10, -4 }, { 2119, 10, -4 }, { 1413, 10, -4 }, { 20195, 10, -4 }, { -7511, 10, -4 }, { -19328, 10, -4 }, { -18375, 10, -4 }, { -2011, 10, -4 }, { -2711, 10, -4 }, { 7424, 10, -4 }, { 2611, 10, -4 }, { 1927, 10, -4 }, { -8716, 10, -4 }, { -4078, 10, -4 }, { -9396, 10, -4 }, { 7619, 10, -4 }, { -111, 10, -3 }, { -4359, 10, -4 }, { -21038, 10, -4 }, { -149, 10, -2 }, { 27561, 10, -4 }, { 20494, 10, -4 }, { 23319, 10, -4 }, { 9104, 10, -4 }, { -27788, 10, -4 }, { -25929, 10, -4 }, { 5975, 10, -4 }, { 15175, 10, -4 }, { 7332, 10, -4 }, { -12951, 10, -4 }, { -4713, 10, -4 }, { -1407, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B95E0100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 560529, 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 { 45827, 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 { "11513181 2 17843697792157064806", "12038231 1 18338794516174154582", "12156800 1 15727605295318545170", "12422481 6 18053635046578155426", "12539773 59 17703790374935392191", "12553582 1 17115784977809317684", "12645989 146 17480006498504462983", "12788726 201 17624142998069812309", "13122387 1 16610261911037242662", "13140716 1 18124597741297294497", "13402501 40 17331671349955205461", "14251757 5 17328309554498861116", "15274700 242 18042663110649653440", "15420108 30 18060147518442013847", "16120349 306 18342167925116820289", "19311894 1 17400647516260775678", "19319366 153 17030775089815370408", "20764821 26 18121490263443756375", "21315764 21 17107290013486779326", "3027735 51 18197192911033309685", "338550 245 18410015455310377356", "5309563 4 18050573932426870149", "57091435 65 18337675200515720618", "6004065 56 17619057336355052445", "6438718 38 17483970636968457284", "70251023 43 15535024910770806270" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55305, 10, -2 }, { 737, 10, -2 }, { 686, 10, -2 }, { 15, 10, -1 }, { 262, 10, -2 }, { 338, 10, -2 }, { -13, 10, -2 }, { -409, 10, -2 }, { -198, 10, -2 }, { -52, 10, -2 }, { 1, 10, -2 }, { -5, 10, -1 }, { 4, 10, -1 }, { -219, 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 { 1210738, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3009, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 97, 81, 53, 117, 65, 88, 22, 123, 72, 128, 7, 15, 23, 49, 103, 25, 110, 20, 50, 105, 66, 58, 3, 113, 122, 127, 69, 80, 35, 27, 101, 107, 131, 79, 96, 51, 11, 98, 116, 95, 36, 14, 47, 74, 52, 2, 54, 12, 28, 6, 124, 90, 126, 112, 91, 92, 60, 17, 121, 16, 40, 71, 43, 37, 24, 45, 9, 67, 104, 78, 102, 5, 86, 33, 10, 4, 115, 46, 48, 89, 83, 132, 73, 129, 13, 56, 19, 77, 111, 26, 125, 34, 70, 76, 94, 109, 93, 133, 59, 39, 108, 120, 84, 75, 114, 100, 21, 64, 29, 99, 87, 42, 61, 82, 63, 106, 41, 31, 44, 8, 55, 68, 18, 38, 130, 57, 119, 62, 118, 85, 32 } } } } }, 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 -0.34", "10 -0.42", "11 -0.23", "12 0.32", "13 0.44", "14 -0.14", "15 0.57", "16 0.08", "17 -0.15", "19 0.08", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.46", "23 0.05", "24 0.56", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 1.16", "34 0.37", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "6 -0.57", "7 -0.73", "8 0.58", "9 -0.71" } }, { 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 { 76, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 9 11 22 cation", "5 4 5 16 19 24 rings", "5 8 9 10 11 22 rings", "6 14 16 17 19 20 21 rings", "6 23 25 26 27 28 29 rings" } } }, count { heavy-atom 30, 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 2 } } }