PC-Compounds ::= { { id { id cid 23723368 }, 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 }, element { 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 13, 17, 15, 20, 13, 18, 27, 21, 31, 10, 11, 14, 8, 9, 12, 13, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 15, 40, 41, 16, 42, 43, 44, 45, 18, 19, 23, 46, 47, 22, 21, 48, 25, 26, 24, 24, 49, 50, 51, 52, 53, 28, 54, 29, 55, 56, 57, 58, 30, 59, 30, 60, 61, 62, 63, 64 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -17298, 10, -4 }, { -42654, 10, -4 }, { -14075, 10, -4 }, { 51917, 10, -4 }, { 55899, 10, -4 }, { 18994, 10, -4 }, { -8796, 10, -4 }, { -5187, 10, -4 }, { 3321, 10, -4 }, { 8042, 10, -4 }, { 1625, 10, -3 }, { -20185, 10, -4 }, { -13651, 10, -4 }, { 31657, 10, -4 }, { -32284, 10, -4 }, { 43247, 10, -4 }, { -22051, 10, -4 }, { 52784, 10, -4 }, { 44198, 10, -4 }, { -55531, 10, -4 }, { 54879, 10, -4 }, { 63464, 10, -4 }, { -25668, 10, -4 }, { 64511, 10, -4 }, { -58439, 10, -4 }, { -65541, 10, -4 }, { 5832, 10, -3 }, { -71542, 10, -4 }, { -78644, 10, -4 }, { -81643, 10, -4 }, { 45707, 10, -4 }, { -12851, 10, -4 }, { -4429, 10, -4 }, { 4905, 10, -4 }, { 1566, 10, -4 }, { 7076, 10, -4 }, { 10241, 10, -4 }, { 15501, 10, -4 }, { 24161, 10, -4 }, { -23104, 10, -4 }, { -17249, 10, -4 }, { 30868, 10, -4 }, { 33726, 10, -4 }, { -30199, 10, -4 }, { -35457, 10, -4 }, { -30893, 10, -4 }, { -14205, 10, -4 }, { 36602, 10, -4 }, { 71002, 10, -4 }, { -29352, 10, -4 }, { -33377, 10, -4 }, { -16966, 10, -4 }, { 72852, 10, -4 }, { -50942, 10, -4 }, { -63245, 10, -4 }, { 56269, 10, -4 }, { 54434, 10, -4 }, { 69149, 10, -4 }, { -73896, 10, -4 }, { -86511, 10, -4 }, { -91849, 10, -4 }, { 48073, 10, -4 }, { 35879, 10, -4 }, { 45692, 10, -4 } }, y { { 17555, 10, -4 }, { -15543, 10, -4 }, { 21967, 10, -4 }, { 22374, 10, -4 }, { -29698, 10, -4 }, { -1425, 10, -4 }, { -54, 10, -4 }, { -4218, 10, -4 }, { -2337, 10, -4 }, { 1823, 10, -4 }, { 3638, 10, -4 }, { -8678, 10, -4 }, { 14485, 10, -4 }, { 3924, 10, -4 }, { -7333, 10, -4 }, { 4, 10, -3 }, { 30905, 10, -4 }, { 9476, 10, -4 }, { -13092, 10, -4 }, { -1152, 10, -3 }, { -16855, 10, -4 }, { 5712, 10, -4 }, { 32721, 10, -4 }, { -7454, 10, -4 }, { -437, 10, -3 }, { -14629, 10, -4 }, { 2553, 10, -3 }, { -268, 10, -4 }, { -10529, 10, -4 }, { -3349, 10, -4 }, { -38796, 10, -4 }, { -1097, 10, -4 }, { -15159, 10, -4 }, { -13119, 10, -4 }, { 1836, 10, -4 }, { 12676, 10, -4 }, { -2334, 10, -4 }, { 14596, 10, -4 }, { 1045, 10, -4 }, { -6356, 10, -4 }, { -19266, 10, -4 }, { 14813, 10, -4 }, { -77, 10, -4 }, { -1088, 10, -3 }, { 315, 10, -3 }, { 32598, 10, -4 }, { 38027, 10, -4 }, { -20111, 10, -4 }, { 12983, 10, -4 }, { 42843, 10, -4 }, { 25536, 10, -4 }, { 30873, 10, -4 }, { -10326, 10, -4 }, { -202, 10, -3 }, { -20216, 10, -4 }, { 36012, 10, -4 }, { 19312, 10, -4 }, { 24198, 10, -4 }, { 5264, 10, -4 }, { -12929, 10, -4 }, { -171, 10, -4 }, { -48518, 10, -4 }, { -35845, 10, -4 }, { -4018, 10, -3 } }, z { { 13823, 10, -4 }, { 1427, 10, -4 }, { -8622, 10, -4 }, { -6399, 10, -4 }, { 11265, 10, -4 }, { -9469, 10, -4 }, { 457, 10, -4 }, { -13906, 10, -4 }, { 9654, 10, -4 }, { -18691, 10, -4 }, { 4036, 10, -4 }, { 5258, 10, -4 }, { 105, 10, -3 }, { -14469, 10, -4 }, { -3763, 10, -4 }, { -5679, 10, -4 }, { 1582, 10, -3 }, { -2097, 10, -4 }, { -1264, 10, -4 }, { -1001, 10, -4 }, { 6881, 10, -4 }, { 605, 10, -3 }, { 30407, 10, -4 }, { 10536, 10, -4 }, { -1256, 10, -3 }, { 8129, 10, -4 }, { -18746, 10, -4 }, { -15025, 10, -4 }, { 5662, 10, -4 }, { -5914, 10, -4 }, { 7151, 10, -4 }, { -21099, 10, -4 }, { -14583, 10, -4 }, { 11091, 10, -4 }, { 19648, 10, -4 }, { -19948, 10, -4 }, { -28605, 10, -4 }, { 3996, 10, -4 }, { 11148, 10, -4 }, { 1559, 10, -3 }, { 5572, 10, -4 }, { -15517, 10, -4 }, { -24484, 10, -4 }, { -13897, 10, -4 }, { -41, 10, -2 }, { 9573, 10, -4 }, { 13033, 10, -4 }, { -4521, 10, -4 }, { 8945, 10, -4 }, { 32294, 10, -4 }, { 33385, 10, -4 }, { 36792, 10, -4 }, { 1688, 10, -3 }, { -20052, 10, -4 }, { 17157, 10, -4 }, { -21083, 10, -4 }, { -26872, 10, -4 }, { -17864, 10, -4 }, { -2407, 10, -3 }, { 12755, 10, -4 }, { -7842, 10, -4 }, { 11598, 10, -4 }, { 10987, 10, -4 }, { -3714, 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 "0169FD6800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1047899, 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 { 40598, 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 { "102385 1 17342117905047662191", "12107183 9 17835243346945943906", "12516196 113 17917996113872826367", "12788726 201 18130796671679504282", "13533116 47 18407758145085442410", "13914758 101 17313098627525677021", "14028597 1 18410860915559853723", "14118638 360 18342177739902938248", "14294032 229 16917350324676394645", "15183329 4 14273451487898422071", "19377110 9 18272940401210569330", "19841028 212 17749662988153021090", "20157964 124 18187082884436000854", "22224240 67 15985103028810269815", "3009799 131 18335984255127939861", "3633792 109 18041553651155036451", "397830 11 12822716315479858599", "4073 2 17386573599046455547", "4093350 32 17967529116909444500", "504579 68 18335150812508123644", "5104073 3 18200870653006102634", "5219985 9 17988638619356017545", "58083652 198 17988921224125483257", "5969126 39 17775003475629880969", "6441014 3 17108175816681954650", "6523845 18 15841561760593433212", "77296 10 18114739330911113517", "9555976 147 17557703560457502914" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60364, 10, -2 }, { 2186, 10, -2 }, { 313, 10, -2 }, { 183, 10, -2 }, { 1812, 10, -2 }, { 62, 10, -2 }, { -31, 10, -2 }, { -847, 10, -2 }, { 124, 10, -2 }, { -306, 10, -2 }, { -199, 10, -2 }, { 24, 10, -2 }, { 137, 10, -2 }, { -355, 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 { 1267334, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3402, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 70, 86, 81, 145, 77, 47, 106, 135, 116, 114, 124, 139, 28, 38, 43, 107, 52, 69, 15, 79, 108, 18, 130, 80, 88, 155, 153, 137, 105, 151, 27, 95, 144, 59, 41, 34, 57, 113, 147, 126, 136, 49, 3, 72, 94, 24, 7, 131, 156, 104, 123, 78, 109, 117, 29, 66, 141, 121, 50, 152, 9, 134, 44, 54, 35, 84, 93, 51, 143, 30, 4, 53, 6, 129, 97, 56, 62, 25, 150, 99, 19, 23, 45, 1, 90, 140, 76, 154, 31, 42, 26, 125, 112, 142, 100, 21, 118, 63, 32, 58, 91, 120, 33, 68, 65, 46, 146, 36, 148, 74, 96, 40, 115, 48, 128, 132, 102, 71, 16, 82, 10, 127, 110, 12, 67, 61, 122, 11, 55, 149, 13, 75, 119, 17, 138, 64, 101, 39, 87, 98, 14, 60, 92, 133, 103, 157, 20, 85, 37, 111, 8, 73, 89, 83, 5, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.43", "10 0.27", "11 0.27", "13 0.66", "14 0.41", "15 0.28", "16 -0.14", "17 0.28", "18 0.08", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.28", "4 -0.36", "48 0.15", "49 0.15", "5 -0.36", "53 0.15", "54 0.15", "55 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "7 0.06" } }, { 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 { 122, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "6 16 18 19 21 22 24 rings", "6 20 25 26 28 29 30 rings", "6 6 7 8 9 10 11 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 } } }