PC-Compounds ::= { { id { id cid 70698656 }, 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 }, element { br, f, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29 }, aid2 { 28, 19, 17, 29, 7, 8, 12, 9, 11, 10, 12, 9, 10, 11, 15, 13, 14, 16, 30, 19, 20, 21, 22, 18, 31, 17, 32, 18, 33, 23, 24, 34, 25, 35, 26, 36, 27, 37, 27, 38, 28, 39, 28, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 67221, 10, -4 }, { 9889, 10, -4 }, { -63059, 10, -4 }, { -14529, 10, -4 }, { -1497, 10, -3 }, { 2016, 10, -4 }, { -2925, 10, -4 }, { -27076, 10, -4 }, { -3483, 10, -4 }, { 7133, 10, -4 }, { -26937, 10, -4 }, { -1105, 10, -3 }, { 8911, 10, -4 }, { 2121, 10, -3 }, { -39, 10, -1 }, { -39192, 10, -4 }, { -51191, 10, -4 }, { -51086, 10, -4 }, { 15092, 10, -4 }, { 14422, 10, -4 }, { 28261, 10, -4 }, { 27876, 10, -4 }, { 26785, 10, -4 }, { 26115, 10, -4 }, { 41977, 10, -4 }, { 41591, 10, -4 }, { 32297, 10, -4 }, { 48641, 10, -4 }, { -74937, 10, -4 }, { -18235, 10, -4 }, { -3918, 10, -3 }, { -3942, 10, -3 }, { -6006, 10, -3 }, { 9692, 10, -4 }, { 23214, 10, -4 }, { 22525, 10, -4 }, { 31604, 10, -4 }, { 30415, 10, -4 }, { 4732, 10, -3 }, { 46632, 10, -4 }, { 41411, 10, -4 }, { -83416, 10, -4 }, { -75927, 10, -4 }, { -75591, 10, -4 } }, y { { 589, 10, -3 }, { -16033, 10, -4 }, { -11646, 10, -4 }, { 14997, 10, -4 }, { -12981, 10, -4 }, { 2975, 10, -3 }, { 761, 10, -3 }, { 8716, 10, -4 }, { -6815, 10, -4 }, { 17012, 10, -4 }, { -5384, 10, -4 }, { 28204, 10, -4 }, { -14855, 10, -4 }, { 14398, 10, -4 }, { 15942, 10, -4 }, { -12109, 10, -4 }, { -4965, 10, -4 }, { 8992, 10, -4 }, { -1914, 10, -3 }, { -1815, 10, -3 }, { 13703, 10, -4 }, { 12561, 10, -4 }, { -2672, 10, -3 }, { -25728, 10, -4 }, { 11168, 10, -4 }, { 10026, 10, -4 }, { -30013, 10, -4 }, { 9329, 10, -4 }, { -3758, 10, -4 }, { 36281, 10, -4 }, { 26789, 10, -4 }, { -22981, 10, -4 }, { 1508, 10, -3 }, { -14859, 10, -4 }, { 15116, 10, -4 }, { 13074, 10, -4 }, { -3004, 10, -3 }, { -28279, 10, -4 }, { 10647, 10, -4 }, { 8607, 10, -4 }, { -35899, 10, -4 }, { -10687, 10, -4 }, { 2509, 10, -4 }, { 2058, 10, -4 } }, z { { 222, 10, -4 }, { 2171, 10, -3 }, { -261, 10, -4 }, { -421, 10, -4 }, { -1215, 10, -4 }, { 228, 10, -4 }, { -819, 10, -4 }, { -419, 10, -4 }, { -1372, 10, -4 }, { -209, 10, -4 }, { -769, 10, -4 }, { 59, 10, -4 }, { -1999, 10, -4 }, { -11, 10, -3 }, { -16, 10, -4 }, { -711, 10, -4 }, { -314, 10, -4 }, { 3, 10, -3 }, { 9748, 10, -4 }, { -14382, 10, -4 }, { -12126, 10, -4 }, { 12005, 10, -4 }, { 9112, 10, -4 }, { -15017, 10, -4 }, { -12027, 10, -4 }, { 12104, 10, -4 }, { -3272, 10, -4 }, { 88, 10, -4 }, { 154, 10, -4 }, { 337, 10, -4 }, { 266, 10, -4 }, { -982, 10, -4 }, { 347, 10, -4 }, { -23598, 10, -4 }, { -21654, 10, -4 }, { 21459, 10, -4 }, { 18259, 10, -4 }, { -24659, 10, -4 }, { -21477, 10, -4 }, { 21629, 10, -4 }, { -3767, 10, -4 }, { 139, 10, -4 }, { -8774, 10, -4 }, { 9413, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C6A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 954887, 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 { 45799, 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 { "10050765 1 18194965140881611188", "10906281 52 18189633767938630672", "11421498 54 14764083224513820326", "11578080 2 17170379729011948740", "11646440 116 18201166550082287433", "11963148 33 18335976584064077019", "12236239 1 17894347800524285676", "12422481 6 18195499560121270226", "12838862 33 18339905113060111708", "13140716 1 17979913032094895449", "14863182 85 18410578400694420878", "15196674 1 18339080389719596213", "15664445 248 18336838566836060212", "15927050 60 17476078407013822924", "1601671 61 18412543236289079145", "16112460 7 18342189847579789787", "17492 89 18194682562093141254", "17909252 39 18057618581268238158", "1813 80 17458629986583454901", "20028762 73 17914051160172843799", "20567600 347 18335141986318915090", "20600515 1 17116055999500326690", "20691752 17 17459766825745476664", "20721686 56 18408609136414123202", "20905425 154 18269558252252121316", "21033648 29 14548738353460529681", "21267235 1 18410015472390142905", "21421861 104 18114739309394001168", "21781051 124 18043269000584202458", "21792934 111 18339917101152280425", "22182313 1 18335973165369576429", "22956985 138 17972023748709269146", "23559900 14 17910954647539467423", "23566358 2 18337106748524408268", "3178227 256 18266188394662146537", "335352 9 18338797931179628853", "3411729 13 18410291432148505192", "34934 24 18413669123400463575", "350125 39 18339642227197256092", "4093350 32 17274833415260536015", "4340502 62 17530968007752712507", "463206 1 18339921635772880375", "465052 167 17894911875104686200", "5104073 3 18341058415701763713", "513532 50 17917438626632665310", "5265222 85 18269560615223028124", "59755656 215 18410295809147603902", "6086070 43 17274529933204262505", "6138700 20 18409732855342157908", "70251023 43 18194972846142799675" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57466, 10, -2 }, { 1328, 10, -2 }, { 317, 10, -2 }, { 115, 10, -2 }, { 1421, 10, -2 }, { 8, 10, -1 }, { 12, 10, -2 }, { -24, 10, -2 }, { -3, 10, -2 }, { -217, 10, -2 }, { -13, 10, -2 }, { -127, 10, -2 }, { 42, 10, -2 }, { 12, 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 { 1286497, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3117, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.11", "10 0.17", "11 0.18", "12 0.04", "13 0.09", "14 0.05", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.19", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.11", "29 0.28", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "5 -0.63", "6 -0.57", "7 -0.24", "8 -0.02", "9 0.45" } }, { 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 { 3, 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 { "9", "1 1 hydrophobe", "1 3 acceptor", "1 5 acceptor", "3 4 6 12 cation", "5 4 6 7 10 12 rings", "6 13 19 20 23 24 27 rings", "6 14 21 22 25 26 28 rings", "6 4 5 7 8 9 11 rings", "6 8 11 15 16 17 18 rings" } } }, count { heavy-atom 29, 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 } } }