PC-Compounds ::= { { id { id cid 6445539 }, 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 }, element { 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 18, 4, 7, 11, 13, 18, 46, 5, 9, 27, 6, 28, 29, 8, 30, 31, 8, 32, 33, 34, 35, 10, 36, 37, 12, 38, 39, 40, 41, 42, 13, 14, 15, 16, 43, 17, 44, 17, 45, 47, 19, 20, 48, 21, 49, 22, 23, 24, 50, 25, 51, 26, 52, 26, 53, 54 }, order { 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, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 9, below 27, parity clockwise, type tetrahedral }, planar { left 19, ltop 18, lbottom 48, right 20, rtop 49, rbottom 21, parity opposite, type planar } }, 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 }, conformers { { x { { 7375, 10, -4 }, { -1642, 10, -3 }, { -6508, 10, -4 }, { -28863, 10, -4 }, { -30204, 10, -4 }, { -1779, 10, -3 }, { -4427, 10, -4 }, { -5242, 10, -4 }, { -30109, 10, -4 }, { -29218, 10, -4 }, { -17165, 10, -4 }, { -30531, 10, -4 }, { -19313, 10, -4 }, { -43221, 10, -4 }, { -2081, 10, -3 }, { -44716, 10, -4 }, { -33512, 10, -4 }, { 5677, 10, -4 }, { 17187, 10, -4 }, { 29698, 10, -4 }, { 41745, 10, -4 }, { 4047, 10, -3 }, { 54113, 10, -4 }, { 51873, 10, -4 }, { 65515, 10, -4 }, { 64395, 10, -4 }, { -3743, 10, -3 }, { -32005, 10, -4 }, { -38969, 10, -4 }, { -18722, 10, -4 }, { -16935, 10, -4 }, { -2641, 10, -4 }, { 4444, 10, -4 }, { 3623, 10, -4 }, { -5145, 10, -4 }, { -39747, 10, -4 }, { -22425, 10, -4 }, { -20196, 10, -4 }, { -37404, 10, -4 }, { -18331, 10, -4 }, { -25574, 10, -4 }, { -8146, 10, -4 }, { -52034, 10, -4 }, { -12693, 10, -4 }, { -54606, 10, -4 }, { -5964, 10, -4 }, { -34693, 10, -4 }, { 14914, 10, -4 }, { 31523, 10, -4 }, { 30972, 10, -4 }, { 55148, 10, -4 }, { 51015, 10, -4 }, { 75266, 10, -4 }, { 73275, 10, -4 } }, y { { 32045, 10, -4 }, { -27635, 10, -4 }, { 14451, 10, -4 }, { -25844, 10, -4 }, { -35684, 10, -4 }, { -36004, 10, -4 }, { -28094, 10, -4 }, { -38141, 10, -4 }, { -11278, 10, -4 }, { -1677, 10, -4 }, { -3924, 10, -3 }, { 12643, 10, -4 }, { 20016, 10, -4 }, { 18259, 10, -4 }, { 33251, 10, -4 }, { 31493, 10, -4 }, { 38988, 10, -4 }, { 2056, 10, -3 }, { 11204, 10, -4 }, { 15357, 10, -4 }, { 7022, 10, -4 }, { -6772, 10, -4 }, { 13142, 10, -4 }, { -14663, 10, -4 }, { 525, 10, -3 }, { -8652, 10, -4 }, { -27581, 10, -4 }, { -4578, 10, -3 }, { -33151, 10, -4 }, { -44016, 10, -4 }, { -26619, 10, -4 }, { -18108, 10, -4 }, { -30214, 10, -4 }, { -37147, 10, -4 }, { -48377, 10, -4 }, { -9966, 10, -4 }, { -8814, 10, -4 }, { -3021, 10, -4 }, { -3883, 10, -4 }, { -48709, 10, -4 }, { -38203, 10, -4 }, { -39913, 10, -4 }, { 12524, 10, -4 }, { 39745, 10, -4 }, { 35959, 10, -4 }, { 4741, 10, -4 }, { 49291, 10, -4 }, { 1249, 10, -4 }, { 2554, 10, -3 }, { -11892, 10, -4 }, { 23958, 10, -4 }, { -2549, 10, -3 }, { 9928, 10, -4 }, { -14796, 10, -4 } }, z { { 5562, 10, -4 }, { -9775, 10, -4 }, { -1585, 10, -4 }, { -2032, 10, -4 }, { 9735, 10, -4 }, { 18597, 10, -4 }, { -1281, 10, -4 }, { 10225, 10, -4 }, { 2657, 10, -4 }, { -9141, 10, -4 }, { -18656, 10, -4 }, { -4622, 10, -4 }, { -108, 10, -3 }, { -4091, 10, -4 }, { 3068, 10, -4 }, { 59, 10, -4 }, { 3639, 10, -4 }, { 1642, 10, -4 }, { -226, 10, -4 }, { 2259, 10, -4 }, { 664, 10, -4 }, { 448, 10, -4 }, { -586, 10, -4 }, { -1058, 10, -4 }, { -2094, 10, -4 }, { -2329, 10, -4 }, { -8699, 10, -4 }, { 5832, 10, -4 }, { 15818, 10, -4 }, { 26015, 10, -4 }, { 24196, 10, -4 }, { 288, 10, -3 }, { -7382, 10, -4 }, { 16594, 10, -4 }, { 6294, 10, -4 }, { 7758, 10, -4 }, { 1008, 10, -3 }, { -15188, 10, -4 }, { -16142, 10, -4 }, { -13291, 10, -4 }, { -25606, 10, -4 }, { -24843, 10, -4 }, { -6826, 10, -4 }, { 6007, 10, -4 }, { 51, 10, -3 }, { -4473, 10, -4 }, { 687, 10, -3 }, { -3857, 10, -4 }, { 5616, 10, -4 }, { 1626, 10, -4 }, { -435, 10, -4 }, { -119, 10, -3 }, { -3084, 10, -4 }, { -349, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "006259E300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 673137, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10462674 296 17264403727681590230", "10483366 6 18199449100699477063", "107951 10 18338798910168174855", "10940486 97 18335707160834021868", "1100329 8 17976254643371800162", "11227688 84 17476076208000506934", "11513181 2 18058442110866393342", "11756154 5 18188492509513301971", "12553582 1 17401203868801740277", "12788726 201 18336815502613364563", "138480 1 16969421812683353883", "14028597 1 17415850098440214497", "14251757 5 18410292527629098448", "14363568 33 16893442840336681930", "14461889 52 18201144539176722760", "14659021 117 18198040672609594160", "14790565 3 18122064191455373152", "14844126 61 18341047522842079363", "14866123 147 18409731759714326867", "15042514 8 18336832008731572609", "15250474 111 18334845096773222522", "15322534 239 18409160000466794871", "15400415 2 18193556671219663008", "15664445 248 17045423367926046063", "15927050 60 18267862788458557079", "15961568 22 16754367216742360859", "16719943 64 18338233756595921546", "17627616 140 18117832197022614707", "17859628 97 18265331712037652729", "19315092 285 15908253973472964887", "21133410 171 17331900388294527710", "23466295 7 18189906477208415177", "23559900 14 18342728633683713224", "3383291 50 18411973685498749891", "338550 245 18334020480147532420", "38695281 34 18119810209671623113", "395649 100 18335704954063875574", "4058900 60 18048602512463185205", "4073 2 18410572895258757104", "469060 322 13695881362537890467", "474144 1 17752183025484419378", "5265222 85 18336836303303866500", "5309563 4 17760934339056766306", "56633871 153 17836935859981852931", "59755656 520 18262518087815683052", "613672 6 17760911231900053427", "6437827 68 18339923715138230302" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 51924, 10, -2 }, { 1242, 10, -2 }, { 635, 10, -2 }, { 107, 10, -2 }, { 2503, 10, -2 }, { 322, 10, -2 }, { 2, 10, -2 }, { -407, 10, -2 }, { 99, 10, -2 }, { -91, 10, -1 }, { -99, 10, -2 }, { -8, 10, -1 }, { 132, 10, -2 }, { 28, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1092734, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2908, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 10, 43, 25, 45, 17, 3, 19, 33, 11, 38, 32, 42, 30, 46, 9, 41, 14, 18, 35, 39, 34, 29, 21, 13, 15, 7, 4, 24, 37, 36, 20, 5, 44, 27, 2, 16, 22, 31, 26, 28, 12, 6, 23, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.14", "11 0.27", "12 -0.14", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.62", "19 -0.14", "2 -0.81", "20 -0.18", "21 0.03", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.55", "4 0.27", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "7 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 82, 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 { "6", "1 1 acceptor", "1 2 cation", "1 3 donor", "6 12 13 14 15 16 17 rings", "6 2 4 5 6 7 8 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }