PC-Compounds ::= { { id { id cid 54712870 }, 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 }, element { o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 7, 35, 10, 5, 10, 24, 5, 7, 8, 11, 7, 9, 10, 13, 15, 14, 22, 23, 12, 25, 13, 16, 26, 17, 18, 27, 28, 29, 30, 31, 32, 19, 33, 20, 34, 21, 36, 21, 37, 38 }, order { single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2728, 10, -4 }, { -12314, 10, -4 }, { 8958, 10, -4 }, { 17476, 10, -4 }, { 19396, 10, -4 }, { -5618, 10, -4 }, { 4231, 10, -4 }, { 28335, 10, -4 }, { -19313, 10, -4 }, { -3406, 10, -4 }, { 31632, 10, -4 }, { 42222, 10, -4 }, { 40588, 10, -4 }, { -29859, 10, -4 }, { 27772, 10, -4 }, { 55291, 10, -4 }, { -30943, 10, -4 }, { -38578, 10, -4 }, { -40748, 10, -4 }, { -48383, 10, -4 }, { -49468, 10, -4 }, { -19687, 10, -4 }, { -21805, 10, -4 }, { 10694, 10, -4 }, { 32887, 10, -4 }, { 48955, 10, -4 }, { 20589, 10, -4 }, { 25412, 10, -4 }, { 37425, 10, -4 }, { 60273, 10, -4 }, { 53945, 10, -4 }, { 61858, 10, -4 }, { -2425, 10, -3 }, { -37972, 10, -4 }, { -6454, 10, -4 }, { -41599, 10, -4 }, { -55192, 10, -4 }, { -57108, 10, -4 } }, y { { -22165, 10, -4 }, { 23131, 10, -4 }, { 18558, 10, -4 }, { -4179, 10, -4 }, { 949, 10, -3 }, { 288, 10, -4 }, { -8564, 10, -4 }, { -12812, 10, -4 }, { -3051, 10, -4 }, { 14912, 10, -4 }, { 14405, 10, -4 }, { 565, 10, -3 }, { -793, 10, -3 }, { -2418, 10, -4 }, { -27568, 10, -4 }, { 10809, 10, -4 }, { -12702, 10, -4 }, { 8454, 10, -4 }, { -12113, 10, -4 }, { 9044, 10, -4 }, { -1239, 10, -4 }, { -12915, 10, -4 }, { 3791, 10, -4 }, { 284, 10, -2 }, { 25047, 10, -4 }, { -14684, 10, -4 }, { -32388, 10, -4 }, { -29715, 10, -4 }, { -32403, 10, -4 }, { 3422, 10, -4 }, { 19848, 10, -4 }, { 13182, 10, -4 }, { -21255, 10, -4 }, { 16496, 10, -4 }, { -2424, 10, -3 }, { -20124, 10, -4 }, { 17496, 10, -4 }, { -783, 10, -4 } }, z { { -8807, 10, -4 }, { -9133, 10, -4 }, { -2168, 10, -4 }, { -2249, 10, -4 }, { 222, 10, -4 }, { -9491, 10, -4 }, { -7098, 10, -4 }, { -13, 10, -3 }, { -1479, 10, -3 }, { -701, 10, -3 }, { 491, 10, -3 }, { 7092, 10, -4 }, { 4534, 10, -4 }, { -4132, 10, -4 }, { -2593, 10, -4 }, { 12078, 10, -4 }, { 523, 10, -3 }, { -3589, 10, -4 }, { 15134, 10, -4 }, { 6314, 10, -4 }, { 15676, 10, -4 }, { -19551, 10, -4 }, { -2302, 10, -3 }, { -328, 10, -4 }, { 6772, 10, -4 }, { 6189, 10, -4 }, { 4116, 10, -4 }, { -13066, 10, -4 }, { -662, 10, -4 }, { 18449, 10, -4 }, { 18117, 10, -4 }, { 3649, 10, -4 }, { 4919, 10, -4 }, { -1087, 10, -3 }, { -11097, 10, -4 }, { 22419, 10, -4 }, { 672, 10, -3 }, { 23382, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342DA2600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 620027, 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 { 30472, 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 { "10493431 412 18271800293868337842", "10498660 4 12823021863869517611", "1100329 8 14589853980626928651", "11089746 13 16845282856830133936", "11370993 144 18267870493192172593", "11552529 35 18129942415944518395", "11796584 16 16081359757157663203", "12236239 1 17418370298880038535", "12251169 10 18411421739103295767", "12390115 104 17768526445935952936", "12596602 18 17561085834381640347", "12633257 1 18041850630932089563", "12670546 177 8574707992696792057", "12714826 92 16588021295422043063", "12892183 10 18343312448508130235", "13140716 1 18122618624894419032", "13583140 156 17988922331704455091", "13675066 3 18334858299054096045", "14252887 29 18335423447957010738", "14341114 176 18411709759478225441", "14386348 63 18114181917297169283", "14739800 52 16056580059545392138", "14787075 74 17604433036660921064", "14790565 3 18049447238579150212", "15163728 17 15122969296040281553", "15188451 53 17458910465613153659", "15209289 33 17167866391623225435", "15209294 21 17703785955060454240", "15475509 84 17700978739019576104", "15788980 27 14923940154612982027", "16945 1 18268408266200305324", "17349148 13 11746928768381109084", "1813 80 16805612464340993775", "18785283 64 17969790876478691028", "19784866 170 18410292519028503772", "19862831 5 10809336772156582335", "20261772 1 18341893025793087526", "20739085 24 18340499871810099348", "21065199 12 18409736140644109739", "21637258 2 15430031106334977763", "221490 88 18265613174583207078", "22182313 1 18338507522570676972", "231179 274 12175621771965602772", "23184049 59 18342459239842539063", "23227448 37 10230882566327119185", "23402539 116 11530748281000725822", "23559900 14 17970073248855477870", "26918003 58 17894904131410461621", "2748010 2 18195791995632882972", "2838139 119 14620799314246259856", "341906 21 15123786262822691675", "350125 39 18341614759884706814", "4280585 95 10740883333827019808", "5104073 3 18265049132985283312", "5924683 9 18340486794115153163", "602551 16 16877947160862855106", "7970288 3 14562817694100967241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41545, 10, -2 }, { 1058, 10, -2 }, { 22, 10, -1 }, { 127, 10, -2 }, { 129, 10, -2 }, { 54, 10, -2 }, { 17, 10, -2 }, { -98, 10, -2 }, { 599, 10, -2 }, { -123, 10, -2 }, { -29, 10, -2 }, { 92, 10, -2 }, { 4, 10, -2 }, { 106, 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 { 912778, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2241, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 5, 8, 7, 6, 3, 4, 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 { "30", "1 -0.53", "10 0.62", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.14", "15 0.14", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "24 0.37", "25 0.15", "26 0.15", "3 -0.55", "33 0.15", "34 0.15", "35 0.45", "36 0.15", "37 0.15", "38 0.15", "4 0.03", "5 0.12", "6 -0.12", "7 0.05", "8 -0.14", "9 0.28" } }, { 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 { 2, 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 { "6", "1 1 donor", "1 2 acceptor", "1 3 donor", "6 14 17 18 19 20 21 rings", "6 3 4 5 6 7 10 rings", "6 4 5 8 11 12 13 rings" } } }, count { heavy-atom 21, 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 83 } } }