PC-Compounds ::= { { id { id cid 53535892 }, 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 { o, 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, 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, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20, 21, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 6, 9, 21, 13, 21, 36, 5, 22, 26, 25, 8, 10, 9, 10, 14, 11, 12, 15, 27, 16, 28, 17, 29, 16, 17, 18, 30, 19, 31, 32, 33, 19, 34, 35, 22, 23, 25, 24, 37, 24, 38, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 23, ltop 20, lbottom 38, right 24, rtop 39, 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 }, conformers { { x { { 44788, 10, -4 }, { -23226, 10, -4 }, { -16356, 10, -4 }, { -86029, 10, -4 }, { -83197, 10, -4 }, { 39743, 10, -4 }, { 62039, 10, -4 }, { 25413, 10, -4 }, { 58366, 10, -4 }, { 49878, 10, -4 }, { 17713, 10, -4 }, { 1919, 10, -3 }, { -2431, 10, -4 }, { 75723, 10, -4 }, { 67433, 10, -4 }, { 379, 10, -3 }, { 5268, 10, -4 }, { 85085, 10, -4 }, { 80986, 10, -4 }, { -64192, 10, -4 }, { -25655, 10, -4 }, { -74995, 10, -4 }, { -49985, 10, -4 }, { -39714, 10, -4 }, { -69843, 10, -4 }, { -99789, 10, -4 }, { 48822, 10, -4 }, { 22194, 10, -4 }, { 24908, 10, -4 }, { 79057, 10, -4 }, { 64178, 10, -4 }, { -1477, 10, -4 }, { 552, 10, -4 }, { 95698, 10, -4 }, { 88475, 10, -4 }, { -20043, 10, -4 }, { -75742, 10, -4 }, { -48098, 10, -4 }, { -41267, 10, -4 }, { -64892, 10, -4 }, { -104608, 10, -4 }, { -104655, 10, -4 }, { -100166, 10, -4 } }, y { { 8513, 10, -4 }, { 14963, 10, -4 }, { -754, 10, -3 }, { 3048, 10, -4 }, { -10089, 10, -4 }, { -4101, 10, -4 }, { -6073, 10, -4 }, { -4979, 10, -4 }, { 7344, 10, -4 }, { -13402, 10, -4 }, { 6652, 10, -4 }, { -17463, 10, -4 }, { -6686, 10, -4 }, { -929, 10, -3 }, { 17928, 10, -4 }, { 5799, 10, -4 }, { -18317, 10, -4 }, { 1142, 10, -4 }, { 145, 10, -2 }, { 2581, 10, -4 }, { 2953, 10, -4 }, { 11065, 10, -4 }, { 6494, 10, -4 }, { -2134, 10, -4 }, { -10312, 10, -4 }, { 7401, 10, -4 }, { -24163, 10, -4 }, { 16557, 10, -4 }, { -26705, 10, -4 }, { -19624, 10, -4 }, { 28263, 10, -4 }, { 15238, 10, -4 }, { -28112, 10, -4 }, { -121, 10, -3 }, { 22383, 10, -4 }, { -17029, 10, -4 }, { 21858, 10, -4 }, { 17204, 10, -4 }, { -12869, 10, -4 }, { -19921, 10, -4 }, { 3544, 10, -4 }, { 3454, 10, -4 }, { 18322, 10, -4 } }, z { { -12, 10, -4 }, { 77, 10, -4 }, { 66, 10, -4 }, { -76, 10, -4 }, { -135, 10, -4 }, { 0, 10, 0 }, { -22, 10, -4 }, { 15, 10, -4 }, { -25, 10, -4 }, { -4, 10, -4 }, { 22, 10, -4 }, { 29, 10, -4 }, { 53, 10, -4 }, { -38, 10, -4 }, { -4, 10, -3 }, { 4, 10, -3 }, { 48, 10, -4 }, { -58, 10, -4 }, { -56, 10, -4 }, { 17, 10, -4 }, { 72, 10, -4 }, { 16, 10, -4 }, { 94, 10, -4 }, { 86, 10, -4 }, { -78, 10, -4 }, { -89, 10, -4 }, { 3, 10, -4 }, { 12, 10, -4 }, { 26, 10, -4 }, { -37, 10, -4 }, { -41, 10, -4 }, { 41, 10, -4 }, { 57, 10, -4 }, { -73, 10, -4 }, { -69, 10, -4 }, { 71, 10, -4 }, { 72, 10, -4 }, { 125, 10, -4 }, { 46, 10, -4 }, { -11, 10, -3 }, { -9108, 10, -4 }, { 8865, 10, -4 }, { -36, 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 "0330E49400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 578561, 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 { 407, 10, -1 } }, { 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 18113336418461605210", "10050765 1 18050568443695626881", "10299344 5 18202844353223063183", "106641 1 17530965799701288973", "10904742 90 18342174466632177719", "11315181 36 18273217492106949481", "11408170 108 13912590625228422792", "11638347 137 16515398548075521866", "12089408 11 18272931618429768519", "12522641 33 17988927755847886367", "14118638 360 15697730211556404615", "14123256 10 18342457036592790353", "14150022 121 18338235960738110141", "14251764 18 18412262843633311212", "14251764 46 18410573980856490347", "14344974 52 17131544050700987288", "15131766 46 14709493717836154902", "15347591 1 18046339739402989437", "15419008 47 16443057314128737733", "15461852 350 17346874581728922055", "15510794 2 18260271850275049955", "155225 1 18411138061251960976", "15773216 30 14692025612774233477", "15840311 113 18187650232642032268", "15849732 13 18335139803863417574", "16120349 18 18409447016193891068", "1754911 235 18272084998760838173", "18335252 98 18343305868671473783", "18608769 82 18410291432760577807", "20157964 124 18413109442692952134", "21150785 3 17489588965160864226", "21315763 28 18410855430601675336", "21362267 2 18340190982058288021", "21362267 313 18190736444967399155", "21792934 111 18342450449131323888", "21792961 116 11383842532223871899", "22224240 67 17894911832155097698", "232437 2 18409730655454115731", "246663 6 12103846765422195303", "249057 3 15769770282022139953", "335352 9 18411701006060589092", "33684 2 18410573976566804322", "34797466 226 17489874843228354244", "395649 100 18261671584675975571", "4073 2 18114466754985944546", "4325135 7 18343019986788804975", "5758199 1 18335421262003435915", "59521099 67 13686295799773771730", "59682541 35 18186804699172143313", "67123 10 18410856568234998917", "8209 1 18410856559639789571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50839, 10, -2 }, { 3254, 10, -2 }, { 156, 10, -2 }, { 6, 10, -1 }, { 3722, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { -751, 10, -2 }, { -13, 10, -2 }, { -137, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { 0, 10, 0 }, { -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 { 112587, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2741, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 5, 9, 10, 11, 7, 2, 12, 8, 14, 13, 16, 6, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.28", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.05", "21 0.62", "22 -0.3", "23 -0.1", "24 -0.14", "25 0.14", "26 0.26", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 0.31", "40 0.15", "5 -0.71", "6 0.09", "8 0.05", "9 0.14" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 5 acceptor", "5 1 6 7 9 10 rings", "5 4 5 20 22 25 rings", "6 7 9 14 15 18 19 rings", "6 8 11 12 13 16 17 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }