PC-Compounds ::= { { id { id cid 67245846 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 5, 12, 6, 8, 12, 7, 9, 28, 12, 13, 13, 9, 10, 22, 8, 11, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 14, 15, 35, 36, 16, 17, 18, 19, 20, 37, 21, 38, 39, 40, 41, 21, 42, 43 }, order { single, single, single, single, single, single, single, single, double, single, double, 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, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 2, top 9, bottom 10, below 22, parity any, type tetrahedral }, tetrahedral { center 7, above 3, top 8, bottom 11, below 23, 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 }, conformers { { x { { -9924, 10, -4 }, { -22535, 10, -4 }, { -46572, 10, -4 }, { 681, 10, -4 }, { 6141, 10, -4 }, { -21812, 10, -4 }, { -47275, 10, -4 }, { -34498, 10, -4 }, { -35145, 10, -4 }, { -18145, 10, -4 }, { -59534, 10, -4 }, { -10712, 10, -4 }, { 9731, 10, -4 }, { 23475, 10, -4 }, { 30969, 10, -4 }, { 38579, 10, -4 }, { 30142, 10, -4 }, { 45361, 10, -4 }, { 39616, 10, -4 }, { 36924, 10, -4 }, { 44533, 10, -4 }, { -14049, 10, -4 }, { -48506, 10, -4 }, { -35448, 10, -4 }, { -33884, 10, -4 }, { -36391, 10, -4 }, { -35011, 10, -4 }, { -55145, 10, -4 }, { -25515, 10, -4 }, { -8443, 10, -4 }, { -17447, 10, -4 }, { -58985, 10, -4 }, { -68734, 10, -4 }, { -60399, 10, -4 }, { 29344, 10, -4 }, { 22991, 10, -4 }, { 24239, 10, -4 }, { 51337, 10, -4 }, { 4544, 10, -3 }, { 29731, 10, -4 }, { 44681, 10, -4 }, { 36276, 10, -4 }, { 49812, 10, -4 } }, y { { -24721, 10, -4 }, { -116, 10, -3 }, { 1409, 10, -3 }, { -4451, 10, -4 }, { -26487, 10, -4 }, { 13587, 10, -4 }, { -469, 10, -4 }, { -7227, 10, -4 }, { 19408, 10, -4 }, { 18792, 10, -4 }, { -5742, 10, -4 }, { -8588, 10, -4 }, { -14874, 10, -4 }, { -13077, 10, -4 }, { -1347, 10, -4 }, { -2988, 10, -4 }, { 11178, 10, -4 }, { 7894, 10, -4 }, { -16299, 10, -4 }, { 22061, 10, -4 }, { 20419, 10, -4 }, { 16886, 10, -4 }, { -2825, 10, -4 }, { -17833, 10, -4 }, { -6513, 10, -4 }, { 17267, 10, -4 }, { 3032, 10, -3 }, { 18332, 10, -4 }, { 15916, 10, -4 }, { 14847, 10, -4 }, { 29721, 10, -4 }, { -356, 10, -3 }, { -1243, 10, -4 }, { -16597, 10, -4 }, { -22281, 10, -4 }, { -11494, 10, -4 }, { 1261, 10, -3 }, { 6793, 10, -4 }, { -1569, 10, -3 }, { -20092, 10, -4 }, { -23518, 10, -4 }, { 31814, 10, -4 }, { 28894, 10, -4 } }, z { { -3227, 10, -4 }, { 1683, 10, -4 }, { -725, 10, -4 }, { 7672, 10, -4 }, { 1117, 10, -4 }, { 1743, 10, -4 }, { 882, 10, -4 }, { -4316, 10, -4 }, { 6686, 10, -4 }, { -12207, 10, -4 }, { -6553, 10, -4 }, { 2574, 10, -4 }, { 6586, 10, -4 }, { 1157, 10, -3 }, { 5387, 10, -4 }, { -6185, 10, -4 }, { 11473, 10, -4 }, { -11676, 10, -4 }, { -12878, 10, -4 }, { 5983, 10, -4 }, { -5591, 10, -4 }, { 8769, 10, -4 }, { 1154, 10, -3 }, { -1721, 10, -4 }, { -15252, 10, -4 }, { 17381, 10, -4 }, { 5674, 10, -4 }, { 2811, 10, -4 }, { -19775, 10, -4 }, { -15415, 10, -4 }, { -12168, 10, -4 }, { -17278, 10, -4 }, { -2655, 10, -4 }, { -5368, 10, -4 }, { 10526, 10, -4 }, { 22436, 10, -4 }, { 20485, 10, -4 }, { -20686, 10, -4 }, { -22142, 10, -4 }, { -15634, 10, -4 }, { -6393, 10, -4 }, { 10717, 10, -4 }, { -9865, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0402171600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 449807, 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 { 35748, 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 { "10366900 7 17895202055953420465", "10498660 4 18334010635602565148", "10670039 82 18261680294262555668", "10906281 52 18410581652839199467", "12173636 292 18340199795113959878", "12403259 118 18116979014696013625", "12596602 18 15502949626615264204", "12670546 177 18060421338948447598", "12730499 353 18341059596190639186", "12788726 201 17682677677123823002", "13224815 77 18114177514676155037", "13583140 156 13407664167888547215", "1420 369 9943813287202213832", "14528608 73 18410289216430735717", "14787075 74 18410004460436803091", "14790565 3 18413393120724167617", "14840074 17 18041002860328111133", "14931854 50 18342746229985168972", "15575132 122 18260825986834124397", "17134986 127 18410856530097628282", "18186145 218 18341326695869170320", "20645477 70 16343712053708386324", "21250096 35 9007054660419484233", "21524375 3 18334854987613647186", "21652331 79 18260827102934673101", "21857420 4 15474730776309418661", "21864079 5 18410005511949364600", "221357 26 18272374161396861308", "23227448 37 18339922748095212814", "23366157 5 18047752594644584075", "23557571 272 18193564595207042094", "23559900 14 18051680050257822515", "2637199 183 18409174281580752482", "3472631 163 18189056572042607340", "34797466 226 18202005443278859373", "350125 39 18262513698279998050", "46194498 28 18201446861301806366", "474 4 17821732766490037380", "495365 180 17417523722598474882", "4990 188 17918276419911862454", "5104073 3 18260829246634856265", "5281201 14 18201725007378246638", "5312625 73 18341896316065077267", "53794403 172 18046068421544893252", "633830 44 18342735187322920959", "6442390 28 18408042935381442178", "7808743 9 18117280466067050316", "8988823 20 12396303694083063863" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4161, 10, -1 }, { 1162, 10, -2 }, { 271, 10, -2 }, { 113, 10, -2 }, { 601, 10, -2 }, { 21, 10, -2 }, { -9, 10, -2 }, { -411, 10, -2 }, { -264, 10, -2 }, { -81, 10, -2 }, { -8, 10, -2 }, { -86, 10, -2 }, { -6, 10, -2 }, { -1, 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 { 862737, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2395, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 586, 594, 523, 584, 447, 520, 85, 471, 49, 602, 499, 26, 225, 564, 112, 104, 315, 498, 161, 325, 435, 276, 625, 562, 114, 200, 695, 311, 152, 421, 657, 517, 77, 628, 36, 683, 43, 411, 54, 8, 456, 10, 227, 419, 127, 407, 71, 151, 500, 373, 403, 147, 162, 178, 340, 249, 66, 91, 703, 434, 57, 100, 280, 607, 240, 307, 55, 136, 558, 708, 261, 46, 24, 169, 587, 206, 137, 65, 457, 345, 281, 53, 271, 667, 20, 509, 41, 221, 467, 318, 90, 284, 159, 312, 451, 622, 417, 174, 290, 107, 226, 18, 658, 549, 465, 423, 544, 198, 185, 369, 211, 474, 25, 139, 699, 413, 210, 5, 29, 478, 578, 272, 714, 243, 109, 177, 229, 122, 231, 599, 133, 47, 32, 44, 33, 158, 480, 377, 573, 326, 463, 101, 121, 88, 212, 3, 39, 428, 534, 63, 256, 42, 4, 132, 15, 21, 237, 102, 149, 38, 264, 75, 17, 508, 128, 80, 9, 236, 7, 196, 58, 23, 78, 267, 28, 2, 50, 19, 60, 317 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "12 0.46", "13 0.34", "14 0.32", "15 -0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.82", "20 -0.15", "21 -0.15", "28 0.36", "3 -0.9", "37 0.15", "38 0.15", "4 -0.57", "42 0.15", "43 0.15", "5 -0.51", "6 0.37", "7 0.27", "8 0.37", "9 0.27" } }, { 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 { 42, 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 3 cation", "1 3 donor", "3 2 4 12 cation", "3 4 5 13 cation", "5 1 4 5 12 13 rings", "6 15 16 17 18 20 21 rings", "6 2 3 6 7 8 9 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }