PC-Compounds ::= { { id { id cid 24817131 }, 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 }, element { o, o, o, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 13, 20, 22, 23, 11, 12, 13, 6, 8, 14, 17, 14, 20, 47, 9, 10, 29, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 15, 16, 18, 19, 38, 17, 39, 40, 41, 42, 43, 44, 45, 46, 21, 22, 48, 49, 50, 51, 24, 25, 26, 52, 27, 53, 28, 54, 28, 55, 56 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 52, 53, 54, 55, 56 }, conformers { { x { { 43472, 10, -4 }, { -39667, 10, -4 }, { -4182, 10, -3 }, { 3372, 10, -3 }, { 2665, 10, -4 }, { 8085, 10, -4 }, { -18059, 10, -4 }, { 11446, 10, -4 }, { 11096, 10, -4 }, { 25978, 10, -4 }, { 2012, 10, -3 }, { 34656, 10, -4 }, { 44511, 10, -4 }, { -10617, 10, -4 }, { 58182, 10, -4 }, { -14132, 10, -4 }, { -2224, 10, -4 }, { 68482, 10, -4 }, { 61083, 10, -4 }, { -31839, 10, -4 }, { -36148, 10, -4 }, { -34091, 10, -4 }, { -37189, 10, -4 }, { -29861, 10, -4 }, { -39811, 10, -4 }, { -25155, 10, -4 }, { -35104, 10, -4 }, { -27777, 10, -4 }, { 7259, 10, -4 }, { 14383, 10, -4 }, { 829, 10, -4 }, { 26247, 10, -4 }, { 30273, 10, -4 }, { 20117, 10, -4 }, { 16364, 10, -4 }, { 31206, 10, -4 }, { 44762, 10, -4 }, { 58915, 10, -4 }, { -23835, 10, -4 }, { -629, 10, -4 }, { 65941, 10, -4 }, { 78398, 10, -4 }, { 69274, 10, -4 }, { 7101, 10, -3 }, { 53764, 10, -4 }, { 60776, 10, -4 }, { -12952, 10, -4 }, { -30577, 10, -4 }, { -46778, 10, -4 }, { -37516, 10, -4 }, { -23411, 10, -4 }, { -27838, 10, -4 }, { -45509, 10, -4 }, { -19501, 10, -4 }, { -37146, 10, -4 }, { -24124, 10, -4 } }, y { { -24649, 10, -4 }, { 27743, 10, -4 }, { -7239, 10, -4 }, { -5445, 10, -4 }, { 22255, 10, -4 }, { 29208, 10, -4 }, { 18696, 10, -4 }, { 12807, 10, -4 }, { -1539, 10, -4 }, { 17834, 10, -4 }, { -10809, 10, -4 }, { 8091, 10, -4 }, { -13211, 10, -4 }, { 24714, 10, -4 }, { -6953, 10, -4 }, { 33916, 10, -4 }, { 36313, 10, -4 }, { -17813, 10, -4 }, { 732, 10, -4 }, { 20346, 10, -4 }, { 11672, 10, -4 }, { -3198, 10, -4 }, { -17977, 10, -4 }, { -27973, 10, -4 }, { -18915, 10, -4 }, { -38909, 10, -4 }, { -2985, 10, -3 }, { -39847, 10, -4 }, { 12924, 10, -4 }, { -146, 10, -3 }, { -5387, 10, -4 }, { 27732, 10, -4 }, { 18939, 10, -4 }, { -20799, 10, -4 }, { -11803, 10, -4 }, { 7533, 10, -4 }, { 12103, 10, -4 }, { -392, 10, -4 }, { 38338, 10, -4 }, { 4294, 10, -3 }, { -23655, 10, -4 }, { -13434, 10, -4 }, { -2478, 10, -3 }, { 5337, 10, -4 }, { 8704, 10, -4 }, { -5832, 10, -4 }, { 12256, 10, -4 }, { 14873, 10, -4 }, { 13684, 10, -4 }, { -8752, 10, -4 }, { -5202, 10, -4 }, { -27775, 10, -4 }, { -11153, 10, -4 }, { -46726, 10, -4 }, { -30582, 10, -4 }, { -48368, 10, -4 } }, z { { 242, 10, -3 }, { -3848, 10, -4 }, { -7795, 10, -4 }, { -629, 10, -3 }, { 5016, 10, -4 }, { 1516, 10, -3 }, { -6658, 10, -4 }, { -2969, 10, -4 }, { 2637, 10, -4 }, { -3927, 10, -4 }, { -5486, 10, -4 }, { -1189, 10, -3 }, { -2085, 10, -4 }, { 3127, 10, -4 }, { -321, 10, -3 }, { 127, 10, -2 }, { 19817, 10, -4 }, { -5762, 10, -4 }, { 9565, 10, -4 }, { -9715, 10, -4 }, { -21489, 10, -4 }, { -19024, 10, -4 }, { -652, 10, -4 }, { -705, 10, -3 }, { 13015, 10, -4 }, { 219, 10, -4 }, { 20286, 10, -4 }, { 13887, 10, -4 }, { -13104, 10, -4 }, { 13111, 10, -4 }, { 2568, 10, -4 }, { -8638, 10, -4 }, { 6113, 10, -4 }, { -1014, 10, -4 }, { -15739, 10, -4 }, { -22283, 10, -4 }, { -1208, 10, -3 }, { -11891, 10, -4 }, { 14413, 10, -4 }, { 282, 10, -2 }, { -14678, 10, -4 }, { -7344, 10, -4 }, { 2661, 10, -4 }, { 9158, 10, -4 }, { 11214, 10, -4 }, { 18337, 10, -4 }, { -12614, 10, -4 }, { -30362, 10, -4 }, { -23279, 10, -4 }, { -27835, 10, -4 }, { -17572, 10, -4 }, { -17716, 10, -4 }, { 18051, 10, -4 }, { -477, 10, -3 }, { 30928, 10, -4 }, { 19544, 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 "017AADEB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 661222, 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 { 45672, 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 { "10462674 369 17900277595249734262", "10838868 158 17899976337710856184", "10928967 22 17909560784549259287", "11135609 12 18334297612353540417", "11211813 140 17174031142978642514", "11374522 58 17758413138200330875", "11488393 25 18050001396291450800", "12712778 12 18189873401554862970", "12788726 201 18127118685173221691", "14114206 34 18123440840448885605", "14251740 79 18186522098518719467", "14251757 5 18408602535091470163", "14844126 61 17774429482787832829", "14931854 50 18263907866244722455", "15351339 4 18189321395352522843", "15463212 79 17835518224030915993", "19611394 137 18271515477966260456", "20775438 99 17119401181961024543", "20775530 9 18261390121723732547", "23428019 142 18260824860967233683", "23466295 7 18261401082801798115", "329604 57 18336549408093460188", "3383291 50 18341604920157518535", "3737641 26 18049738600147972453", "4073 2 18340768136031779934", "4409770 3 18408323263823489375", "445580 42 18340209596360899249", "6287921 2 17042338705413622035", "6371380 46 18412260615495376801", "70634741 139 18260838124564261206", "9862886 166 18261107491600987150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53869, 10, -2 }, { 1264, 10, -2 }, { 541, 10, -2 }, { 173, 10, -2 }, { 1942, 10, -2 }, { 14, 10, -2 }, { -18, 10, -2 }, { 997, 10, -2 }, { 176, 10, -2 }, { -573, 10, -2 }, { -277, 10, -2 }, { -185, 10, -2 }, { -48, 10, -2 }, { 218, 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 { 1121385, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 304, 10, 0 } } } } }, 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, 139, 61, 126, 59, 35, 42, 121, 57, 147, 50, 129, 136, 100, 70, 69, 128, 84, 34, 53, 45, 123, 112, 76, 12, 62, 80, 162, 77, 125, 131, 127, 58, 87, 138, 118, 130, 9, 39, 163, 78, 134, 102, 107, 110, 103, 93, 156, 79, 75, 20, 106, 99, 46, 137, 63, 71, 177, 17, 120, 178, 117, 85, 67, 176, 164, 44, 143, 54, 81, 150, 74, 167, 65, 165, 95, 8, 140, 109, 161, 21, 23, 40, 101, 122, 88, 14, 154, 13, 135, 179, 149, 73, 171, 90, 5, 133, 52, 41, 151, 153, 105, 157, 16, 108, 160, 66, 124, 115, 60, 166, 72, 43, 97, 104, 51, 148, 3, 25, 38, 168, 94, 4, 11, 24, 172, 155, 68, 146, 10, 6, 82, 119, 113, 170, 49, 152, 30, 158, 37, 111, 47, 15, 83, 92, 64, 89, 132, 55, 18, 91, 56, 27, 114, 86, 169, 116, 98, 26, 28, 22, 2, 144, 19, 36, 33, 145, 96, 31, 29, 175, 174, 159, 173, 32, 142, 7, 48, 141 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "11 0.3", "12 0.3", "13 0.57", "14 -0.09", "15 0.06", "16 -0.15", "17 0.14", "2 -0.57", "20 0.57", "21 0.06", "22 0.28", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.36", "39 0.15", "4 -0.66", "40 0.15", "47 0.37", "5 0.31", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.71", "7 -0.49", "8 0.26" } }, { 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 { 102, 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 2 acceptor", "1 3 acceptor", "1 6 acceptor", "1 7 donor", "3 15 18 19 hydrophobe", "5 5 6 14 16 17 rings", "6 23 24 25 26 27 28 rings", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 28, 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 4 } } }