PC-Compounds ::= { { id { id cid 41309059 }, 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 }, element { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32 }, aid2 { 3, 4, 7, 18, 15, 24, 10, 11, 15, 12, 13, 14, 24, 44, 20, 21, 46, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 15, 16, 41, 17, 42, 43, 19, 20, 22, 23, 21, 25, 45, 26, 27, 47, 28, 48, 31, 29, 49, 30, 50, 32, 51, 32, 52, 30, 53, 54, 55, 56, 57, 58 }, order { double, double, single, single, double, 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, double, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 8, top 15, bottom 16, below 41, 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 }, conformers { { x { { -42793, 10, -4 }, { 9845, 10, -4 }, { -53034, 10, -4 }, { -42747, 10, -4 }, { 41566, 10, -4 }, { -1786, 10, -4 }, { -27401, 10, -4 }, { 32333, 10, -4 }, { 46038, 10, -4 }, { -2844, 10, -4 }, { -13294, 10, -4 }, { -15785, 10, -4 }, { -26249, 10, -4 }, { 20941, 10, -4 }, { 9224, 10, -4 }, { 19929, 10, -4 }, { 28446, 10, -4 }, { -42716, 10, -4 }, { 23893, 10, -4 }, { 42102, 10, -4 }, { 35126, 10, -4 }, { -37758, 10, -4 }, { -47577, 10, -4 }, { 41759, 10, -4 }, { 11253, 10, -4 }, { 34349, 10, -4 }, { -3766, 10, -3 }, { -4748, 10, -3 }, { 10323, 10, -4 }, { 21706, 10, -4 }, { 52812, 10, -4 }, { -42522, 10, -4 }, { 5368, 10, -4 }, { -2642, 10, -4 }, { -13465, 10, -4 }, { -12165, 10, -4 }, { -15338, 10, -4 }, { -16679, 10, -4 }, { -34646, 10, -4 }, { -26198, 10, -4 }, { 2182, 10, -3 }, { 2291, 10, -3 }, { 9514, 10, -4 }, { 33392, 10, -4 }, { 49381, 10, -4 }, { 55573, 10, -4 }, { -33896, 10, -4 }, { -51454, 10, -4 }, { 2266, 10, -4 }, { 43205, 10, -4 }, { -33785, 10, -4 }, { -51255, 10, -4 }, { 597, 10, -4 }, { 20752, 10, -4 }, { 48632, 10, -4 }, { 58766, 10, -4 }, { 59239, 10, -4 }, { -4244, 10, -3 } }, y { { -67, 10, -2 }, { -32629, 10, -4 }, { -16643, 10, -4 }, { 1217, 10, -4 }, { -23698, 10, -4 }, { -22486, 10, -4 }, { -13972, 10, -4 }, { -2321, 10, -3 }, { 21466, 10, -4 }, { -12568, 10, -4 }, { -3146, 10, -3 }, { -4587, 10, -4 }, { -23537, 10, -4 }, { -1499, 10, -3 }, { -24198, 10, -4 }, { -2809, 10, -4 }, { 8649, 10, -4 }, { 4387, 10, -4 }, { 20299, 10, -4 }, { 9657, 10, -4 }, { 28172, 10, -4 }, { 17336, 10, -4 }, { 188, 10, -4 }, { -26908, 10, -4 }, { 24915, 10, -4 }, { 40481, 10, -4 }, { 26087, 10, -4 }, { 8937, 10, -4 }, { 37208, 10, -4 }, { 44855, 10, -4 }, { -35344, 10, -4 }, { 21887, 10, -4 }, { -5438, 10, -4 }, { -18097, 10, -4 }, { -37599, 10, -4 }, { -38225, 10, -4 }, { 1358, 10, -4 }, { 211, 10, -3 }, { -30552, 10, -4 }, { -18073, 10, -4 }, { -12132, 10, -4 }, { -5332, 10, -4 }, { 586, 10, -4 }, { -26705, 10, -4 }, { 3051, 10, -4 }, { 24787, 10, -4 }, { 20821, 10, -4 }, { -9859, 10, -4 }, { 19122, 10, -4 }, { 46442, 10, -4 }, { 36165, 10, -4 }, { 5666, 10, -4 }, { 40819, 10, -4 }, { 54375, 10, -4 }, { -43483, 10, -4 }, { -39653, 10, -4 }, { -29118, 10, -4 }, { 28696, 10, -4 } }, z { { -1313, 10, -3 }, { 15147, 10, -4 }, { -10752, 10, -4 }, { -25243, 10, -4 }, { -14618, 10, -4 }, { -2209, 10, -4 }, { -11183, 10, -4 }, { 6763, 10, -4 }, { 371, 10, -3 }, { -12974, 10, -4 }, { -1096, 10, -4 }, { -11708, 10, -4 }, { 237, 10, -4 }, { 3867, 10, -4 }, { 6164, 10, -4 }, { 12951, 10, -4 }, { 8062, 10, -4 }, { 606, 10, -4 }, { 1278, 10, -4 }, { 9409, 10, -4 }, { -1337, 10, -4 }, { -913, 10, -4 }, { 12987, 10, -4 }, { -2764, 10, -4 }, { -2902, 10, -4 }, { -7951, 10, -4 }, { 995, 10, -3 }, { 23849, 10, -4 }, { -9528, 10, -4 }, { -12003, 10, -4 }, { 3, 10, -1 }, { 22331, 10, -4 }, { -13141, 10, -4 }, { -22441, 10, -4 }, { -10183, 10, -4 }, { 7433, 10, -4 }, { -2529, 10, -4 }, { -20318, 10, -4 }, { 217, 10, -4 }, { 9725, 10, -4 }, { -6611, 10, -4 }, { 23217, 10, -4 }, { 13612, 10, -4 }, { 1625, 10, -3 }, { 1391, 10, -3 }, { 3267, 10, -4 }, { -1045, 10, -3 }, { 14411, 10, -4 }, { -1032, 10, -4 }, { -9882, 10, -4 }, { 8772, 10, -4 }, { 33493, 10, -4 }, { -12765, 10, -4 }, { -17165, 10, -4 }, { 8992, 10, -4 }, { -5095, 10, -4 }, { 9285, 10, -4 }, { 30791, 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 "0276538300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 60834, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55931, 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 { "10815517 723 17912934885455866698", "11059048 146 18048893071517091244", "11513181 2 18060420218004162518", "12422481 6 18197191708521484472", "12788726 201 17620487130418562769", "12978246 48 18337672022424778537", "13583140 156 17385991884870969849", "13590594 115 18192430767080273466", "14251757 17 15338577002002408929", "14289585 56 17976555909372713712", "14955137 171 18120957013305608031", "15021287 119 18339923701646888170", "15081414 286 18408600370976358308", "15274700 147 12811378176922849578", "15276724 80 18196369222638429110", "15475509 8 17914632557353750950", "16067690 210 16558763294912378649", "20739085 24 18338805502816600792", "20764821 26 17974832995900231981", "21860390 5 18340760533702439246", "21987440 362 15549683002411521057", "24771293 8 18271233955734684626", "3493558 16 17559683819432565114", "474 4 18263914587499183707", "50150288 127 16616509873695590705", "5081480 168 18342189825540210446", "6086070 43 18046039615499484159" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61899, 10, -2 }, { 1177, 10, -2 }, { 584, 10, -2 }, { 177, 10, -2 }, { 51, 10, -1 }, { 228, 10, -2 }, { -14, 10, -2 }, { 2, 10, -2 }, { -154, 10, -2 }, { -735, 10, -2 }, { 85, 10, -2 }, { 232, 10, -2 }, { 34, 10, -2 }, { -257, 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 { 1315428, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3456, 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, 137, 2, 162, 112, 111, 237, 256, 117, 43, 130, 28, 128, 221, 153, 195, 199, 31, 143, 172, 133, 232, 71, 167, 109, 216, 78, 222, 272, 49, 10, 285, 142, 99, 70, 200, 248, 136, 149, 100, 251, 4, 250, 39, 90, 168, 107, 286, 154, 188, 275, 36, 236, 5, 225, 35, 84, 269, 163, 45, 264, 63, 224, 196, 219, 267, 268, 211, 47, 217, 151, 126, 230, 157, 58, 131, 29, 8, 233, 121, 21, 226, 243, 281, 113, 52, 33, 279, 164, 166, 183, 202, 276, 141, 7, 262, 238, 79, 258, 34, 94, 189, 41, 72, 227, 234, 280, 245, 204, 77, 178, 215, 110, 96, 89, 145, 95, 180, 56, 220, 184, 185, 209, 123, 144, 277, 241, 116, 30, 97, 247, 85, 193, 74, 120, 235, 159, 228, 81, 16, 150, 218, 179, 44, 240, 82, 106, 101, 260, 14, 119, 265, 115, 223, 174, 160, 88, 13, 92, 187, 273, 207, 138, 53, 254, 148, 91, 135, 190, 186, 214, 212, 134, 122, 274, 62, 25, 161, 124, 246, 271, 20, 210, 257, 253, 108, 22, 176, 259, 46, 104, 231, 229, 171, 213, 198, 165, 69, 152, 282, 155, 173, 15, 48, 55, 32, 147, 244, 270, 132, 98, 76, 283, 102, 206, 40, 19, 6, 197, 83, 170, 182, 105, 73, 38, 37, 284, 60, 59, 75, 208, 42, 125, 191, 87, 51, 181, 266, 18, 139, 54, 201, 66, 17, 118, 114, 68, 242, 255, 80, 93, 169, 57, 278, 9, 129, 192, 86, 261, 158, 205, 24, 50, 177, 12, 249, 146, 156, 23, 67, 203, 263, 65, 103, 11, 27, 127, 252, 26, 3, 140, 64, 194, 61, 175, 239 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 1.45", "10 0.3", "11 0.3", "12 0.36", "13 0.36", "14 0.36", "15 0.57", "16 0.18", "17 -0.18", "18 -0.01", "2 -0.57", "20 -0.3", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.57", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.06", "32 -0.15", "4 -0.65", "44 0.37", "45 0.15", "46 0.27", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "58 0.15", "6 -0.66", "7 -0.85", "8 -0.73", "9 0.03" } }, { 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 { 92, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 cation", "1 9 donor", "5 9 17 19 20 21 rings", "6 18 22 23 27 28 32 rings", "6 19 21 25 26 29 30 rings", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 32, 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 } } }