PC-Compounds ::= { { id { id cid 60159330 }, 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 }, element { o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27 }, aid2 { 16, 25, 14, 16, 22, 27, 23, 27, 21, 11, 13, 14, 15, 21, 40, 10, 11, 16, 28, 12, 29, 30, 31, 32, 13, 33, 34, 35, 36, 15, 17, 37, 18, 38, 39, 19, 20, 22, 41, 24, 42, 26, 23, 24, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, double, double, single, single, single, single, 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, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 16, below 28, parity any, type tetrahedral }, tetrahedral { center 15, above 8, top 14, bottom 17, below 37, parity any, type tetrahedral } }, 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 }, conformers { { x { { -19125, 10, -4 }, { -20293, 10, -4 }, { -40564, 10, -4 }, { 51902, 10, -4 }, { 52165, 10, -4 }, { 10604, 10, -4 }, { -26252, 10, -4 }, { -861, 10, -4 }, { -33464, 10, -4 }, { -47763, 10, -4 }, { -23062, 10, -4 }, { -50312, 10, -4 }, { -39657, 10, -4 }, { -17512, 10, -4 }, { -3887, 10, -4 }, { -31769, 10, -4 }, { 6089, 10, -4 }, { 18317, 10, -4 }, { 29371, 10, -4 }, { 18471, 10, -4 }, { 6172, 10, -4 }, { 4031, 10, -3 }, { 40459, 10, -4 }, { 29679, 10, -4 }, { -16127, 10, -4 }, { 7741, 10, -4 }, { 59367, 10, -4 }, { -31848, 10, -4 }, { -49384, 10, -4 }, { -55131, 10, -4 }, { -23424, 10, -4 }, { -12942, 10, -4 }, { -50497, 10, -4 }, { -60191, 10, -4 }, { -41425, 10, -4 }, { -40154, 10, -4 }, { -4209, 10, -4 }, { 1446, 10, -4 }, { 9132, 10, -4 }, { -3764, 10, -4 }, { 29431, 10, -4 }, { 9848, 10, -4 }, { 29836, 10, -4 }, { -5765, 10, -4 }, { -1715, 10, -3 }, { -22676, 10, -4 }, { 11691, 10, -4 }, { 14702, 10, -4 }, { -197, 10, -3 }, { 61904, 10, -4 }, { 68651, 10, -4 } }, y { { 14259, 10, -4 }, { -24049, 10, -4 }, { 5781, 10, -4 }, { -5379, 10, -4 }, { 18711, 10, -4 }, { -12109, 10, -4 }, { -176, 10, -3 }, { -21833, 10, -4 }, { 17812, 10, -4 }, { 15716, 10, -4 }, { 1208, 10, -3 }, { 1222, 10, -4 }, { -3676, 10, -4 }, { -12595, 10, -4 }, { -9838, 10, -4 }, { 11841, 10, -4 }, { -6833, 10, -4 }, { 36, 10, -3 }, { -6987, 10, -4 }, { 14415, 10, -4 }, { -21986, 10, -4 }, { 39, 10, -4 }, { 13794, 10, -4 }, { 21284, 10, -4 }, { 9087, 10, -4 }, { -35864, 10, -4 }, { 651, 10, -3 }, { 28614, 10, -4 }, { 22207, 10, -4 }, { 18719, 10, -4 }, { 17846, 10, -4 }, { 13439, 10, -4 }, { -5318, 10, -4 }, { 46, 10, -3 }, { -14206, 10, -4 }, { 1947, 10, -4 }, { -1926, 10, -4 }, { -595, 10, -4 }, { -16043, 10, -4 }, { -30736, 10, -4 }, { -17831, 10, -4 }, { 20094, 10, -4 }, { 32119, 10, -4 }, { 11645, 10, -4 }, { -1807, 10, -4 }, { 13638, 10, -4 }, { -42599, 10, -4 }, { -35668, 10, -4 }, { -39533, 10, -4 }, { 6207, 10, -4 }, { 6558, 10, -4 } }, z { { 18887, 10, -4 }, { -15513, 10, -4 }, { 20361, 10, -4 }, { 1627, 10, -4 }, { 2248, 10, -4 }, { 19028, 10, -4 }, { -12763, 10, -4 }, { 1234, 10, -4 }, { 702, 10, -4 }, { -4394, 10, -4 }, { -8975, 10, -4 }, { -8572, 10, -4 }, { -18311, 10, -4 }, { -1187, 10, -3 }, { -6027, 10, -4 }, { 14392, 10, -4 }, { -17133, 10, -4 }, { -11991, 10, -4 }, { -7632, 10, -4 }, { -11626, 10, -4 }, { 13226, 10, -4 }, { -3008, 10, -4 }, { -2652, 10, -4 }, { -69, 10, -2 }, { 31889, 10, -4 }, { 18838, 10, -4 }, { 4935, 10, -4 }, { 1812, 10, -4 }, { -13097, 10, -4 }, { 3151, 10, -4 }, { -18317, 10, -4 }, { -5243, 10, -4 }, { 215, 10, -4 }, { -13257, 10, -4 }, { -20716, 10, -4 }, { -27711, 10, -4 }, { 1453, 10, -4 }, { -24891, 10, -4 }, { -22289, 10, -4 }, { -2731, 10, -4 }, { -787, 10, -3 }, { -1503, 10, -3 }, { -6601, 10, -4 }, { 34254, 10, -4 }, { 31951, 10, -4 }, { 39379, 10, -4 }, { 1118, 10, -3 }, { 27268, 10, -4 }, { 22271, 10, -4 }, { 15594, 10, -4 }, { -892, 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 "0395F56200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 608127, 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 { 45829, 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 { "10291535 26 17131839793448233640", "10366900 7 17386014922938531869", "11524674 6 16008738113411917659", "11640471 11 18341613668393418367", "12156800 1 17391889828583142603", "12467345 10 18341607109862358430", "12553582 1 7853571266795662645", "12633257 1 18114453561600297860", "13583140 156 18113059333089365449", "13965767 371 17908440064594579645", "14251757 17 14620514476246923874", "14251764 3 17749392567714773441", "14251764 38 17131264791964929440", "14713325 29 17560812072907782335", "15420108 30 17120304529610130512", "17357779 13 12607406581158246690", "20429585 67 12031782561582696986", "20511986 3 18201422654492274389", "21033648 29 17895737582900184828", "21033650 10 16414379838952337236", "21304304 249 14779276327778752329", "23557571 272 17060055986100125054", "23559900 14 16342587115716470006", "35225 105 17463448170710385139", "392239 28 18262251026938978939", "404807 14 16121370753702588398", "4340502 62 18040724645542599427", "46194498 28 12606532452302659737", "469060 322 16454624455309744989", "474 4 18335419075600994036", "484985 159 13046490051071581488", "508706 21 15430043140690968683", "602551 16 14779552309350138640", "9981440 41 17918278653337373215" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51047, 10, -2 }, { 1074, 10, -2 }, { 273, 10, -2 }, { 23, 10, -1 }, { 61, 10, -1 }, { 228, 10, -2 }, { -154, 10, -2 }, { -618, 10, -2 }, { -12, 10, -2 }, { 91, 10, -2 }, { -78, 10, -2 }, { -235, 10, -2 }, { 35, 10, -2 }, { -101, 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 { 1080081, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2835, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 32, 33, 59, 83, 30, 62, 65, 29, 72, 66, 101, 113, 132, 63, 43, 89, 71, 115, 70, 86, 117, 12, 17, 55, 77, 20, 114, 104, 46, 21, 112, 125, 74, 50, 108, 5, 94, 81, 37, 118, 40, 103, 98, 64, 73, 121, 116, 6, 14, 27, 88, 110, 82, 93, 23, 91, 13, 28, 4, 34, 8, 31, 106, 120, 22, 54, 133, 49, 67, 15, 10, 130, 19, 96, 97, 35, 105, 100, 122, 107, 56, 60, 76, 58, 102, 111, 16, 129, 38, 119, 128, 123, 42, 127, 61, 26, 48, 41, 52, 51, 47, 124, 85, 90, 11, 68, 7, 18, 95, 39, 79, 99, 126, 3, 44, 109, 84, 25, 75, 69, 45, 57, 80, 53, 9, 87, 24, 92, 78, 2, 131, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.43", "11 0.3", "13 0.3", "14 0.57", "15 0.36", "16 0.66", "17 0.14", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.57", "22 0.08", "23 0.08", "24 -0.15", "25 0.28", "26 0.06", "27 0.56", "3 -0.57", "4 -0.36", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "5 -0.36", "6 -0.57", "7 -0.66", "8 -0.73", "9 0.06" } }, { 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 { 98, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 4 5 22 23 27 rings", "6 18 19 20 22 23 24 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }