PC-Compounds ::= { { id { id cid 49795855 }, 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 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28 }, aid2 { 26, 29, 9, 11, 13, 23, 11, 16, 13, 20, 35, 9, 10, 30, 31, 13, 32, 11, 12, 14, 15, 17, 18, 16, 33, 34, 19, 36, 21, 37, 22, 23, 24, 25, 22, 38, 39, 28, 26, 40, 27, 41, 29, 29, 42, 43, 44, 45 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 8, bottom 13, below 32, 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 }, conformers { { x { { -60401, 10, -4 }, { -72993, 10, -4 }, { 2492, 10, -4 }, { -19845, 10, -4 }, { 32981, 10, -4 }, { 24721, 10, -4 }, { -23029, 10, -4 }, { 6507, 10, -4 }, { -3003, 10, -4 }, { 18787, 10, -4 }, { 15913, 10, -4 }, { 3177, 10, -3 }, { -16216, 10, -4 }, { 35446, 10, -4 }, { 41389, 10, -4 }, { 37416, 10, -4 }, { 29526, 10, -4 }, { 44909, 10, -4 }, { 33068, 10, -4 }, { -35773, 10, -4 }, { 48449, 10, -4 }, { 42531, 10, -4 }, { 26903, 10, -4 }, { -4119, 10, -3 }, { -42923, 10, -4 }, { -53754, 10, -4 }, { -55486, 10, -4 }, { 12706, 10, -4 }, { -60903, 10, -4 }, { 7518, 10, -4 }, { 3331, 10, -4 }, { -4539, 10, -4 }, { 51794, 10, -4 }, { 44648, 10, -4 }, { -18518, 10, -4 }, { 22377, 10, -4 }, { 49599, 10, -4 }, { 55799, 10, -4 }, { 45386, 10, -4 }, { -35604, 10, -4 }, { -39389, 10, -4 }, { -61064, 10, -4 }, { 8001, 10, -4 }, { 6667, 10, -4 }, { 13019, 10, -4 } }, y { { -2618, 10, -3 }, { -12044, 10, -4 }, { 32295, 10, -4 }, { 25262, 10, -4 }, { -47045, 10, -4 }, { 38503, 10, -4 }, { 7784, 10, -4 }, { 8713, 10, -4 }, { 20598, 10, -4 }, { 16001, 10, -4 }, { 29203, 10, -4 }, { 11588, 10, -4 }, { 18293, 10, -4 }, { -2156, 10, -4 }, { 20817, 10, -4 }, { 33964, 10, -4 }, { -12433, 10, -4 }, { -5144, 10, -4 }, { -25699, 10, -4 }, { 2692, 10, -4 }, { -18409, 10, -4 }, { -28687, 10, -4 }, { -3642, 10, -3 }, { -7989, 10, -4 }, { 8358, 10, -4 }, { -13003, 10, -4 }, { 3342, 10, -4 }, { -34866, 10, -4 }, { -7339, 10, -4 }, { 3089, 10, -4 }, { 1983, 10, -4 }, { 23029, 10, -4 }, { 18026, 10, -4 }, { 41387, 10, -4 }, { 3111, 10, -4 }, { -10046, 10, -4 }, { 271, 10, -3 }, { -20737, 10, -4 }, { -38964, 10, -4 }, { -12399, 10, -4 }, { 1663, 10, -3 }, { 7742, 10, -4 }, { -44729, 10, -4 }, { -28719, 10, -4 }, { -30401, 10, -4 } }, z { { 15789, 10, -4 }, { -7017, 10, -4 }, { 711, 10, -4 }, { -8813, 10, -4 }, { -12096, 10, -4 }, { -4981, 10, -4 }, { 6616, 10, -4 }, { 5439, 10, -4 }, { 7181, 10, -4 }, { 1737, 10, -4 }, { -952, 10, -4 }, { 284, 10, -4 }, { 607, 10, -4 }, { 2822, 10, -4 }, { -3786, 10, -4 }, { -6264, 10, -4 }, { -4519, 10, -4 }, { 12626, 10, -4 }, { -2057, 10, -4 }, { 3167, 10, -4 }, { 1509, 10, -3 }, { 7747, 10, -4 }, { -9712, 10, -4 }, { 10322, 10, -4 }, { -7386, 10, -4 }, { 6921, 10, -4 }, { -10787, 10, -4 }, { -15057, 10, -4 }, { -3633, 10, -4 }, { 14769, 10, -4 }, { -2592, 10, -4 }, { 17776, 10, -4 }, { -5163, 10, -4 }, { -9491, 10, -4 }, { 14452, 10, -4 }, { -1236, 10, -3 }, { 18508, 10, -4 }, { 2274, 10, -3 }, { 9836, 10, -4 }, { 18551, 10, -4 }, { -13379, 10, -4 }, { -19002, 10, -4 }, { -15605, 10, -4 }, { -8325, 10, -4 }, { -25025, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D30F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 908817, 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 { 35638, 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 { "11070050 100 14261353539613986340", "11719270 70 18337104696237422488", "11828532 37 17749395918607260971", "11963148 33 18117270578398422122", "12107183 9 18054523408997455441", "12202916 173 18262226751526100202", "12623949 98 18334868250556592007", "13150687 139 18192171484886059884", "1361 2 18413107290038695491", "13989917 61 18340208587387398423", "14429380 30 18194968426901241118", "1454969 45 18411135810925896658", "15250474 111 18200866409341355503", "15419008 42 18118097231207206805", "15483637 11 17833552675334802571", "15510800 12 18336830792829164259", "15537594 2 18059576961595193973", "17134984 74 18198058278013083959", "17492 89 18268147565663841948", "17909252 39 18410857650852094912", "19301679 30 18341343232263458561", "19319366 153 18128815437853061764", "1979834 28 18273208690780528266", "20567600 70 18261386720346836114", "20645477 70 18334855043184458272", "21033650 10 16009020632546450181", "21133410 58 18336531777802239143", "21197605 99 18192717962431852282", "21285901 2 17967244317164512197", "21304303 282 16888942514234709636", "21307412 95 17764025761847123524", "21315759 227 18189892024385299870", "21344244 181 17985573224082559044", "22393880 68 17604134979142703865", "23559900 14 18334283259000345177", "23569914 152 17760329269170541495", "23572383 38 18337945671817841339", "239999 70 18114457946139512408", "24771750 20 16811531350726068141", "25222932 49 18125725835958832183", "3004659 81 18113332011899298480", "314194 84 18271803570960215049", "345986 75 17704359861866117817", "34797466 226 16443630207305981629", "3882209 13 17324327763681979555", "404807 78 17462868784144332786", "4280585 95 17976253530874692874", "4435113 14 18042420174014186795", "4461854 278 18202284714864559534", "46194498 28 17894908585286728285", "463206 1 18271796969331983975", "49967989 163 15610208785349633198", "50009960 94 17823395215013105106", "5104073 3 18342177769704764977", "5309563 4 18340206263424176934", "613672 6 18194951959668879070", "6695519 79 17618243027339760705", "7970288 3 18118396242440720658" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56383, 10, -2 }, { 1489, 10, -2 }, { 548, 10, -2 }, { 126, 10, -2 }, { 2617, 10, -2 }, { 184, 10, -2 }, { 8, 10, -2 }, { 889, 10, -2 }, { 143, 10, -2 }, { -748, 10, -2 }, { -17, 10, -1 }, { 15, 10, -2 }, { 97, 10, -2 }, { 107, 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 { 124185, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3058, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 277, 161, 186, 245, 113, 223, 96, 117, 249, 50, 11, 69, 176, 90, 56, 30, 91, 194, 262, 126, 147, 144, 241, 100, 225, 274, 83, 261, 219, 185, 235, 155, 246, 151, 89, 68, 283, 227, 17, 71, 189, 269, 279, 250, 172, 294, 215, 74, 292, 248, 268, 184, 141, 220, 45, 12, 293, 98, 136, 258, 124, 259, 133, 178, 281, 9, 260, 181, 104, 142, 107, 85, 165, 112, 16, 282, 150, 108, 87, 6, 92, 180, 243, 252, 52, 193, 276, 286, 271, 145, 149, 200, 221, 140, 280, 177, 94, 167, 84, 106, 14, 88, 247, 211, 173, 192, 183, 244, 169, 37, 237, 59, 264, 53, 123, 195, 46, 77, 116, 272, 263, 242, 159, 97, 19, 210, 82, 234, 62, 240, 111, 218, 163, 66, 156, 118, 278, 10, 224, 266, 95, 28, 239, 134, 168, 47, 275, 231, 43, 48, 287, 51, 105, 229, 64, 201, 76, 146, 67, 256, 101, 265, 35, 23, 284, 217, 4, 214, 230, 202, 2, 273, 233, 78, 138, 254, 65, 251, 232, 24, 8, 198, 182, 49, 7, 44, 128, 152, 22, 174, 289, 204, 154, 29, 257, 236, 99, 31, 3, 93, 21, 162, 170, 131, 75, 196, 70, 222, 5, 115, 33, 226, 120, 290, 129, 18, 253, 187, 55, 143, 119, 153, 36, 25, 197, 207, 179, 148, 20, 26, 42, 208, 132, 79, 255, 139, 127, 205, 216, 121, 57, 199, 267, 102, 61, 206, 213, 27, 125, 72, 54, 288, 109, 171, 158, 81, 135, 291, 188, 60, 166, 203, 191, 137, 212, 58, 73, 41, 209, 238, 86, 190, 13, 228, 38, 130, 103, 63, 270, 34, 110, 175, 157, 15, 40, 32, 114, 80, 160, 122, 285, 164, 39 } } } } }, 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 -0.18", "10 -0.14", "11 0.39", "13 0.57", "15 -0.15", "16 0.16", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.19", "20 0.12", "21 -0.15", "22 -0.15", "23 0.42", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 0.06", "29 0.19", "3 -0.36", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.62", "7 -0.55", "8 0.14", "9 0.34" } }, { 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 { 56, 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 3 8 9 10 11 rings", "6 14 17 18 19 21 22 rings", "6 20 24 25 26 27 29 rings", "6 6 10 11 12 15 16 rings" } } }, count { heavy-atom 29, 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 4 } } }