PC-Compounds ::= { { id { id cid 59997476 }, 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 }, element { o, n, n, n, n, 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, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23 }, aid2 { 9, 3, 8, 9, 7, 5, 6, 13, 29, 7, 9, 12, 10, 11, 14, 24, 15, 25, 26, 27, 28, 16, 17, 18, 30, 18, 31, 20, 32, 21, 33, 34, 20, 21, 22, 35, 36, 23, 37, 38, 39 }, order { double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 6, rtop 7, rbottom 9, parity any, 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 }, conformers { { x { { 19402, 10, -4 }, { 25487, 10, -4 }, { 18942, 10, -4 }, { -6056, 10, -4 }, { -16191, 10, -4 }, { 4744, 10, -4 }, { 6781, 10, -4 }, { 3874, 10, -3 }, { 17551, 10, -4 }, { 45355, 10, -4 }, { 45467, 10, -4 }, { -3875, 10, -4 }, { -28264, 10, -4 }, { 58695, 10, -4 }, { 58808, 10, -4 }, { -29946, 10, -4 }, { -38578, 10, -4 }, { 65421, 10, -4 }, { -52259, 10, -4 }, { -41943, 10, -4 }, { -50575, 10, -4 }, { -64768, 10, -4 }, { -72936, 10, -4 }, { 4048, 10, -3 }, { 40931, 10, -4 }, { -6902, 10, -4 }, { -12182, 10, -4 }, { 37, 10, -3 }, { -16451, 10, -4 }, { 63851, 10, -4 }, { 64055, 10, -4 }, { -22126, 10, -4 }, { -37392, 10, -4 }, { 75808, 10, -4 }, { -43081, 10, -4 }, { -58456, 10, -4 }, { -67562, 10, -4 }, { -7081, 10, -3 }, { -81996, 10, -4 } }, y { { 20492, 10, -4 }, { -1461, 10, -4 }, { -13838, 10, -4 }, { 6792, 10, -4 }, { -2062, 10, -4 }, { 1716, 10, -4 }, { -12307, 10, -4 }, { -568, 10, -4 }, { 8767, 10, -4 }, { -1185, 10, -3 }, { 11619, 10, -4 }, { -22538, 10, -4 }, { -136, 10, -4 }, { -10942, 10, -4 }, { 12527, 10, -4 }, { 11086, 10, -4 }, { -9441, 10, -4 }, { 1247, 10, -4 }, { 3696, 10, -4 }, { 13002, 10, -4 }, { -7525, 10, -4 }, { 5694, 10, -4 }, { -3968, 10, -4 }, { -21522, 10, -4 }, { 20735, 10, -4 }, { -2449, 10, -3 }, { -20368, 10, -4 }, { -31995, 10, -4 }, { -8105, 10, -4 }, { -19722, 10, -4 }, { 22013, 10, -4 }, { 18533, 10, -4 }, { -18213, 10, -4 }, { 1952, 10, -4 }, { 21798, 10, -4 }, { -14895, 10, -4 }, { 16031, 10, -4 }, { -1453, 10, -3 }, { -1264, 10, -4 } }, z { { -8737, 10, -4 }, { -1459, 10, -4 }, { -537, 10, -4 }, { -13521, 10, -4 }, { -14601, 10, -4 }, { -8842, 10, -4 }, { -478, 10, -3 }, { 2488, 10, -4 }, { -6469, 10, -4 }, { 7341, 10, -4 }, { 1606, 10, -4 }, { -5683, 10, -4 }, { -7703, 10, -4 }, { 11313, 10, -4 }, { 5577, 10, -4 }, { 411, 10, -4 }, { -8964, 10, -4 }, { 1043, 10, -3 }, { 6002, 10, -4 }, { 7263, 10, -4 }, { -211, 10, -3 }, { 13148, 10, -4 }, { 17829, 10, -4 }, { 8188, 10, -4 }, { -2063, 10, -4 }, { -15981, 10, -4 }, { 104, 10, -3 }, { -2076, 10, -4 }, { -22744, 10, -4 }, { 15094, 10, -4 }, { 4894, 10, -4 }, { 1626, 10, -4 }, { -15274, 10, -4 }, { 13522, 10, -4 }, { 13555, 10, -4 }, { -342, 10, -3 }, { 15069, 10, -4 }, { 16634, 10, -4 }, { 23156, 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 "03937D2400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 996053, 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 { 40598, 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 { "10 15 18412267237770113521", "106641 1 18113901593350640664", "10693767 8 7997698575570362624", "11545043 162 16153701025327510645", "11796584 16 14996276998776662785", "12236239 1 18131346423451593406", "12516196 113 15791731905726635644", "12596602 18 18260266334840580001", "12616971 3 18335702775666215269", "13288520 33 13839983309767421199", "13540713 5 18047472511094067086", "13668630 136 14923944531047533138", "13685833 64 16732986431334122921", "13690498 29 9294702283452858473", "14251752 14 10375878454700806947", "14251764 18 18335984245904943870", "14341114 176 18409732841655454621", "14341114 328 18131355211081385457", "14528608 73 9295286158053493452", "14848160 23 16008744710407889172", "14849402 71 18269273637438929464", "14931854 50 9367351401670885825", "15188451 53 16081089294703867979", "15238133 3 17703793651816201376", "15475509 35 16370991998182794304", "15475509 8 18201174191319782516", "15510800 12 14635164373713251817", "15706992 2 17417538015954483960", "17980427 23 18060133288545787621", "18222031 100 12540698119837250126", "18335252 98 16515404063235581266", "190975 80 17603872242628160243", "200 152 8430319064832735910", "2026 5 14562797816813174944", "20281389 69 16988842756836439104", "21267235 1 18187922843069721082", "21424621 283 15697732432450168347", "21623969 137 17603303734982036650", "21637258 2 14634867561007145979", "221357 26 10087642580754053827", "22224240 67 18410854369781884419", "23198884 109 10303813185888604377", "23559900 14 11819576869199056447", "25147074 1 18190742136084039550", "2838139 119 16199859592433780081", "29717793 49 11169910576282189082", "3009799 131 11095879367910886382", "392239 28 18339094782381891539", "4098825 35 13182476416929523737", "465052 167 17530686502568558846", "5104073 3 18267019634010784331", "5385378 56 17489596614561422662", "5718773 13 16081662183544045787", "59682541 52 9079121037644752065", "7495541 125 15213019354205457174" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44754, 10, -2 }, { 1816, 10, -2 }, { 165, 10, -2 }, { 132, 10, -2 }, { 46, 10, -1 }, { 25, 10, -2 }, { 16, 10, -2 }, { -246, 10, -2 }, { 115, 10, -1 }, { -64, 10, -2 }, { -14, 10, -2 }, { 98, 10, -2 }, { -2, 10, -2 }, { -97, 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 { 973872, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2437, 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, 2, 4, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.06", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.03", "2 -0.11", "20 -0.15", "21 -0.15", "22 -0.18", "23 -0.3", "24 0.15", "25 0.15", "29 0.4", "3 -0.51", "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 -0.49", "5 -0.46", "6 0.45", "7 0.39", "8 0.12", "9 0.63" } }, { 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 { "8", "1 1 acceptor", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "5 2 3 6 7 9 rings", "6 13 16 17 19 20 21 rings", "6 8 10 11 14 15 18 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }