PC-Compounds ::= { { id { id cid 51843003 }, 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 { f, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32 }, aid2 { 33, 15, 25, 10, 13, 7, 9, 13, 10, 14, 38, 8, 10, 34, 11, 12, 15, 35, 36, 16, 20, 19, 37, 21, 17, 39, 40, 23, 18, 41, 22, 42, 43, 19, 24, 44, 45, 46, 47, 27, 28, 29, 48, 49, 26, 50, 51, 52, 53, 26, 30, 54, 31, 55, 32, 56, 57, 58, 59, 60, 61, 62, 33, 63, 33, 64 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 34, parity clockwise, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 53937, 10, -4 }, { -36679, 10, -4 }, { 12167, 10, -4 }, { 4288, 10, -4 }, { -2243, 10, -4 }, { 14913, 10, -4 }, { 987, 10, -4 }, { -11387, 10, -4 }, { -14858, 10, -4 }, { 9745, 10, -4 }, { -17494, 10, -4 }, { -16696, 10, -4 }, { 6273, 10, -4 }, { 2381, 10, -3 }, { -26242, 10, -4 }, { -28911, 10, -4 }, { 38471, 10, -4 }, { -34218, 10, -4 }, { -28112, 10, -4 }, { -11996, 10, -4 }, { 18796, 10, -4 }, { 42689, 10, -4 }, { -28543, 10, -4 }, { -46422, 10, -4 }, { -45742, 10, -4 }, { -41206, 10, -4 }, { 30402, 10, -4 }, { 19062, 10, -4 }, { 57481, 10, -4 }, { -5802, 10, -3 }, { 42274, 10, -4 }, { 30934, 10, -4 }, { 42539, 10, -4 }, { 7193, 10, -4 }, { -13624, 10, -4 }, { -16916, 10, -4 }, { -12338, 10, -4 }, { 12506, 10, -4 }, { 21445, 10, -4 }, { 21832, 10, -4 }, { -33695, 10, -4 }, { 44666, 10, -4 }, { 40328, 10, -4 }, { -32167, 10, -4 }, { -18694, 10, -4 }, { -10795, 10, -4 }, { -2368, 10, -4 }, { 36898, 10, -4 }, { 40636, 10, -4 }, { -21955, 10, -4 }, { -43589, 10, -4 }, { -5272, 10, -3 }, { -52548, 10, -4 }, { -4636, 10, -3 }, { 30355, 10, -4 }, { 10096, 10, -4 }, { 63646, 10, -4 }, { 59836, 10, -4 }, { 60274, 10, -4 }, { -59379, 10, -4 }, { -57664, 10, -4 }, { -66802, 10, -4 }, { 51313, 10, -4 }, { 31146, 10, -4 } }, y { { 16624, 10, -4 }, { 6092, 10, -4 }, { -8396, 10, -4 }, { 31188, 10, -4 }, { 9277, 10, -4 }, { -22527, 10, -4 }, { -2834, 10, -4 }, { -10252, 10, -4 }, { 9263, 10, -4 }, { -1139, 10, -3 }, { -7304, 10, -4 }, { -20175, 10, -4 }, { 20509, 10, -4 }, { -31967, 10, -4 }, { 14565, 10, -4 }, { -14278, 10, -4 }, { -28151, 10, -4 }, { -24202, 10, -4 }, { -2715, 10, -3 }, { 3284, 10, -4 }, { 19483, 10, -4 }, { -27607, 10, -4 }, { 26613, 10, -4 }, { -31663, 10, -4 }, { 12803, 10, -4 }, { 25469, 10, -4 }, { 14851, 10, -4 }, { 23148, 10, -4 }, { -24373, 10, -4 }, { 5496, 10, -4 }, { 13881, 10, -4 }, { 22178, 10, -4 }, { 17545, 10, -4 }, { -738, 10, -4 }, { 16297, 10, -4 }, { -314, 10, -4 }, { -22726, 10, -4 }, { -24053, 10, -4 }, { -32638, 10, -4 }, { -41753, 10, -4 }, { -12021, 10, -4 }, { -35481, 10, -4 }, { -18399, 10, -4 }, { -34852, 10, -4 }, { 5241, 10, -4 }, { 12785, 10, -4 }, { 154, 10, -4 }, { -19989, 10, -4 }, { -37235, 10, -4 }, { 35175, 10, -4 }, { -40789, 10, -4 }, { -25574, 10, -4 }, { -34396, 10, -4 }, { 32955, 10, -4 }, { 12052, 10, -4 }, { 26818, 10, -4 }, { -32009, 10, -4 }, { -14683, 10, -4 }, { -23964, 10, -4 }, { -3291, 10, -4 }, { 2131, 10, -4 }, { 11913, 10, -4 }, { 10288, 10, -4 }, { 25037, 10, -4 } }, z { { 19295, 10, -4 }, { -7256, 10, -4 }, { -2365, 10, -3 }, { -15637, 10, -4 }, { -10034, 10, -4 }, { -5405, 10, -4 }, { -2898, 10, -4 }, { 1591, 10, -4 }, { -17475, 10, -4 }, { -11974, 10, -4 }, { 1378, 10, -3 }, { -6651, 10, -4 }, { -9855, 10, -4 }, { -1158, 10, -3 }, { -9245, 10, -4 }, { 17728, 10, -4 }, { -9827, 10, -4 }, { 9488, 10, -4 }, { -2702, 10, -4 }, { 22765, 10, -4 }, { -2193, 10, -4 }, { 4874, 10, -4 }, { -302, 10, -3 }, { 13712, 10, -4 }, { 324, 10, -4 }, { 3197, 10, -4 }, { -8391, 10, -4 }, { 11262, 10, -4 }, { 629, 10, -3 }, { 3774, 10, -4 }, { -1134, 10, -4 }, { 18522, 10, -4 }, { 12323, 10, -4 }, { 5857, 10, -4 }, { -25822, 10, -4 }, { -22285, 10, -4 }, { -16266, 10, -4 }, { 4346, 10, -4 }, { -22255, 10, -4 }, { -7079, 10, -4 }, { 27229, 10, -4 }, { -15133, 10, -4 }, { -14497, 10, -4 }, { -921, 10, -3 }, { 31215, 10, -4 }, { 17503, 10, -4 }, { 26932, 10, -4 }, { 10217, 10, -4 }, { 9696, 10, -4 }, { -294, 10, -3 }, { 19047, 10, -4 }, { 20287, 10, -4 }, { 5054, 10, -4 }, { 9041, 10, -4 }, { -1889, 10, -3 }, { 16182, 10, -4 }, { 1442, 10, -4 }, { 1778, 10, -4 }, { 16864, 10, -4 }, { -2609, 10, -4 }, { 1418, 10, -3 }, { 2558, 10, -4 }, { -5962, 10, -4 }, { 28996, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03170FBB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 745264, 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 { 40597, 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 { "10675989 125 15519532035900119621", "1100329 8 17336192559102224152", "11578080 2 18341629113196139201", "11680986 33 18409176497683533717", "12035758 1 18192724349385233819", "12422481 6 18263100936716272217", "12608794 3 17909847434855871720", "12788726 201 17899709143611628385", "13140716 1 18336547123176458038", "13583140 156 17917428795178471104", "14178342 30 18336546113695639277", "14725015 67 17901943045863769173", "19301679 30 18117005579512416435", "20600515 1 18122357782819221150", "20764821 26 18114477689956160318", "21033648 29 17915449713330799160", "22182313 1 18341067293035427231", "23559900 14 18335992994795420303", "404807 14 17194612853572372927", "460360 51 18411992346909656758", "469060 322 17911506911877766455", "563151 74 17774419669246387200", "57527585 103 17313955250516487619" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64428, 10, -2 }, { 1061, 10, -2 }, { 45, 10, -1 }, { 187, 10, -2 }, { 233, 10, -2 }, { 156, 10, -2 }, { -33, 10, -2 }, { 19, 10, -1 }, { -384, 10, -2 }, { 138, 10, -2 }, { -2, 10, -2 }, { 53, 10, -2 }, { -22, 10, -2 }, { 245, 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 { 1372355, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3615, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 91, 128, 189, 200, 179, 137, 111, 108, 64, 134, 65, 143, 58, 73, 60, 187, 172, 13, 21, 56, 138, 105, 198, 204, 48, 38, 175, 5, 166, 93, 130, 101, 171, 157, 127, 182, 94, 51, 72, 168, 62, 119, 2, 75, 95, 52, 33, 61, 26, 49, 153, 10, 83, 121, 77, 17, 100, 53, 152, 19, 106, 178, 25, 163, 191, 201, 92, 188, 37, 162, 14, 174, 146, 55, 156, 165, 78, 164, 4, 148, 124, 129, 161, 47, 44, 154, 54, 70, 167, 149, 139, 196, 170, 42, 27, 20, 79, 150, 169, 41, 84, 199, 103, 36, 132, 110, 158, 50, 145, 185, 184, 28, 8, 126, 96, 69, 59, 194, 122, 176, 107, 112, 85, 90, 141, 9, 120, 35, 89, 173, 180, 39, 114, 123, 183, 197, 11, 97, 81, 74, 80, 43, 203, 3, 82, 63, 177, 31, 115, 88, 144, 202, 118, 98, 147, 76, 193, 195, 102, 181, 12, 133, 45, 34, 136, 116, 117, 22, 66, 16, 67, 104, 30, 113, 46, 142, 86, 186, 151, 190, 23, 99, 32, 57, 18, 6, 192, 140, 159, 131, 87, 24, 160, 155, 40, 68, 7, 135, 109, 71, 15, 29, 125 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 0.57", "11 -0.14", "12 -0.15", "13 0.54", "14 0.3", "15 -0.04", "16 -0.15", "18 -0.14", "19 -0.15", "2 -0.28", "20 0.14", "21 0.09", "23 -0.15", "24 0.14", "25 -0.04", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "30 0.18", "31 -0.15", "32 -0.15", "33 0.19", "37 0.15", "38 0.37", "4 -0.57", "41 0.15", "44 0.15", "5 -0.66", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.73", "63 0.15", "64 0.15", "7 0.5", "8 -0.14", "9 0.48" } }, { 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 { 11, 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 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 2 15 23 25 26 rings", "6 21 27 28 31 32 33 rings", "6 8 11 12 16 18 19 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }