PC-Compounds ::= { { id { id cid 132496 }, 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, 65, 66, 67, 68, 69 }, element { f, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 12, 5, 6, 12, 17, 18, 51, 7, 33, 34, 8, 35, 36, 9, 37, 38, 10, 39, 40, 14, 41, 42, 15, 43, 44, 12, 13, 45, 46, 16, 17, 19, 47, 48, 20, 49, 50, 18, 22, 21, 23, 24, 52, 53, 25, 54, 55, 28, 29, 26, 56, 27, 57, 58, 59, 60, 61, 62, 63, 27, 64, 65, 30, 66, 31, 67, 32, 68, 32, 69 }, order { 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, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, 65, 66, 67, 68, 69 }, conformers { { x { { -41219, 10, -4 }, { 7159, 10, -4 }, { 18123, 10, -4 }, { -33518, 10, -4 }, { 18124, 10, -4 }, { 29544, 10, -4 }, { 11537, 10, -4 }, { 4079, 10, -3 }, { 11768, 10, -4 }, { 53056, 10, -4 }, { -3804, 10, -4 }, { 7525, 10, -4 }, { -14859, 10, -4 }, { 5632, 10, -4 }, { 64352, 10, -4 }, { -15769, 10, -4 }, { -25913, 10, -4 }, { -27565, 10, -4 }, { 5877, 10, -4 }, { 76981, 10, -4 }, { -29879, 10, -4 }, { -7664, 10, -4 }, { -31678, 10, -4 }, { 44, 10, -3 }, { 88475, 10, -4 }, { -11652, 10, -4 }, { -23478, 10, -4 }, { -21607, 10, -4 }, { -41982, 10, -4 }, { -25438, 10, -4 }, { -45814, 10, -4 }, { -37543, 10, -4 }, { 13226, 10, -4 }, { 28532, 10, -4 }, { 26364, 10, -4 }, { 33084, 10, -4 }, { 1195, 10, -4 }, { 16752, 10, -4 }, { 37116, 10, -4 }, { 43752, 10, -4 }, { 22111, 10, -4 }, { 6235, 10, -4 }, { 56581, 10, -4 }, { 50274, 10, -4 }, { -7904, 10, -4 }, { 191, 10, -4 }, { -4737, 10, -4 }, { 11073, 10, -4 }, { 60835, 10, -4 }, { 669, 10, -2 }, { -42239, 10, -4 }, { 44, 10, -4 }, { 16179, 10, -4 }, { 74611, 10, -4 }, { 80297, 10, -4 }, { 1595, 10, -4 }, { -40882, 10, -4 }, { 6314, 10, -4 }, { -9971, 10, -4 }, { 841, 10, -4 }, { 91379, 10, -4 }, { 85661, 10, -4 }, { 97202, 10, -4 }, { -5438, 10, -4 }, { -26384, 10, -4 }, { -12234, 10, -4 }, { -48549, 10, -4 }, { -1902, 10, -3 }, { -55232, 10, -4 } }, y { { 33853, 10, -4 }, { -13423, 10, -4 }, { 3861, 10, -4 }, { -23186, 10, -4 }, { 1339, 10, -3 }, { 4375, 10, -4 }, { 26667, 10, -4 }, { -4887, 10, -4 }, { 36688, 10, -4 }, { -4141, 10, -4 }, { -4482, 10, -4 }, { -527, 10, -3 }, { -14182, 10, -4 }, { 50082, 10, -4 }, { -13088, 10, -4 }, { -27535, 10, -4 }, { -11801, 10, -4 }, { -3296, 10, -3 }, { 60581, 10, -4 }, { -12496, 10, -4 }, { 33, 10, -4 }, { -35552, 10, -4 }, { -46052, 10, -4 }, { 7412, 10, -3 }, { -20815, 10, -4 }, { -48669, 10, -4 }, { -53817, 10, -4 }, { 5185, 10, -4 }, { 6305, 10, -4 }, { 16608, 10, -4 }, { 17729, 10, -4 }, { 22881, 10, -4 }, { 9088, 10, -4 }, { 15108, 10, -4 }, { 1374, 10, -4 }, { 1472, 10, -3 }, { 25087, 10, -4 }, { 31032, 10, -4 }, { -1522, 10, -3 }, { -2303, 10, -4 }, { 38267, 10, -4 }, { 32586, 10, -4 }, { 6227, 10, -4 }, { -7193, 10, -4 }, { 5643, 10, -4 }, { -6833, 10, -4 }, { 48496, 10, -4 }, { 53984, 10, -4 }, { -23467, 10, -4 }, { -10108, 10, -4 }, { -24324, 10, -4 }, { 56945, 10, -4 }, { 61897, 10, -4 }, { -15928, 10, -4 }, { -2079, 10, -4 }, { -3171, 10, -3 }, { -50069, 10, -4 }, { 7824, 10, -3 }, { 73278, 10, -4 }, { 81201, 10, -4 }, { -17372, 10, -4 }, { -3137, 10, -3 }, { -2003, 10, -3 }, { -54901, 10, -4 }, { -64031, 10, -4 }, { 386, 10, -4 }, { 2457, 10, -4 }, { 20601, 10, -4 }, { 22621, 10, -4 } }, z { { -3005, 10, -3 }, { -10618, 10, -4 }, { 705, 10, -4 }, { -2114, 10, -4 }, { 11875, 10, -4 }, { -8004, 10, -4 }, { 8256, 10, -4 }, { -3477, 10, -4 }, { 19846, 10, -4 }, { -12634, 10, -4 }, { 8797, 10, -4 }, { -1359, 10, -4 }, { 5851, 10, -4 }, { 15688, 10, -4 }, { -7471, 10, -4 }, { 10683, 10, -4 }, { -1987, 10, -4 }, { 5539, 10, -4 }, { 26818, 10, -4 }, { -16091, 10, -4 }, { -9256, 10, -4 }, { 18964, 10, -4 }, { 8274, 10, -4 }, { 22522, 10, -4 }, { -10616, 10, -4 }, { 21784, 10, -4 }, { 16511, 10, -4 }, { -19237, 10, -4 }, { -6302, 10, -4 }, { -26262, 10, -4 }, { -13328, 10, -4 }, { -23307, 10, -4 }, { 2064, 10, -3 }, { 14891, 10, -4 }, { -18062, 10, -4 }, { -877, 10, -3 }, { 5009, 10, -4 }, { -357, 10, -4 }, { -3111, 10, -4 }, { 6766, 10, -4 }, { 2313, 10, -3 }, { 28378, 10, -4 }, { -13205, 10, -4 }, { -2279, 10, -3 }, { 9112, 10, -4 }, { 18723, 10, -4 }, { 12475, 10, -4 }, { 6996, 10, -4 }, { -6963, 10, -4 }, { 2777, 10, -4 }, { -7099, 10, -4 }, { 3536, 10, -3 }, { 30338, 10, -4 }, { -26232, 10, -4 }, { -1696, 10, -3 }, { 23147, 10, -4 }, { 4173, 10, -4 }, { 14256, 10, -4 }, { 19253, 10, -4 }, { 30856, 10, -4 }, { -64, 10, -3 }, { -9924, 10, -4 }, { -17172, 10, -4 }, { 2816, 10, -3 }, { 18831, 10, -4 }, { -21872, 10, -4 }, { 1467, 10, -4 }, { -3406, 10, -3 }, { -11025, 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 "0002059000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 463168, 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 { 50838, 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 { "10165383 225 18188776033622059109", "11297750 10 18192716862962181827", "11445158 3 17485105303156732812", "12160290 23 17169525602099191615", "12293681 160 18267576914691997984", "12342043 65 18122352534359278890", "12758862 11 18260547814935112548", "12788726 201 18126841595732666528", "13690498 29 18115598183053974734", "15230672 131 17895753973170950202", "15324884 4 17685209873792868483", "15351339 4 18120924015198265593", "15775530 1 18121771987607743321", "16114785 44 17840047155976252928", "18393751 57 16613074006567516128", "19315092 285 14137721377370771905", "21304303 282 17981900635743771660", "21639891 77 18337964475401032162", "23559900 14 17900262214649996262", "244849 19 18198612427636330000", "3610482 184 16805908246339792142", "5265222 85 18040720242916694038", "57527306 92 17631178489920079953", "5969126 39 17702940319830915804", "621550 34 17403456767662778001", "7399639 24 17329981907358163873", "9982175 49 16968011143580905912" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63544, 10, -2 }, { 1264, 10, -2 }, { 97, 10, -1 }, { 279, 10, -2 }, { 3739, 10, -2 }, { 1353, 10, -2 }, { -43, 10, -2 }, { -1187, 10, -2 }, { -1098, 10, -2 }, { -5, 10, 0 }, { 1172, 10, -2 }, { -195, 10, -2 }, { 295, 10, -2 }, { 732, 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 { 1317997, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3655, 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 { 1, 116, 6, 70, 66, 44, 39, 69, 79, 115, 128, 8, 85, 90, 51, 73, 76, 64, 86, 49, 38, 119, 124, 104, 54, 63, 109, 120, 71, 122, 82, 12, 89, 45, 75, 52, 93, 16, 47, 59, 92, 117, 36, 65, 97, 113, 95, 105, 127, 4, 17, 83, 9, 37, 57, 107, 62, 110, 121, 32, 26, 56, 20, 132, 24, 78, 23, 96, 125, 15, 81, 98, 67, 29, 72, 112, 41, 114, 101, 106, 123, 13, 55, 14, 91, 68, 33, 46, 74, 103, 87, 5, 11, 129, 88, 131, 18, 43, 30, 84, 130, 102, 27, 21, 108, 77, 60, 2, 99, 3, 40, 61, 94, 80, 42, 35, 118, 7, 111, 28, 34, 58, 100, 25, 48, 50, 31, 53, 10, 126, 22, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.19", "11 0.24", "12 0.57", "13 -0.18", "17 -0.2", "18 -0.15", "2 -0.57", "21 0.05", "22 -0.15", "23 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.66", "30 -0.15", "31 -0.15", "32 0.19", "4 0.03", "5 0.3", "51 0.27", "56 0.15", "57 0.15", "6 0.3", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15" } }, { 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 { 14, 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 { "10", "1 2 acceptor", "1 24 hydrophobe", "1 25 hydrophobe", "1 4 cation", "1 4 donor", "4 7 9 14 19 hydrophobe", "4 8 10 15 20 hydrophobe", "5 4 13 16 17 18 rings", "6 16 18 22 23 26 27 rings", "6 21 28 29 30 31 32 rings" } } }, count { heavy-atom 32, 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 } } }