PC-Compounds ::= { { id { id cid 56278442 }, 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, 55, 56, 57 }, element { cl, o, o, o, n, n, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 24, 15, 16, 22, 12, 13, 14, 15, 17, 40, 16, 20, 21, 22, 23, 53, 10, 11, 15, 29, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 16, 38, 39, 18, 19, 41, 42, 43, 44, 45, 46, 47, 22, 48, 49, 50, 51, 52, 24, 25, 26, 27, 54, 28, 55, 28, 56, 57 }, order { single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -68985, 10, -4 }, { 5859, 10, -3 }, { -3758, 10, -4 }, { -34503, 10, -4 }, { 20444, 10, -4 }, { 72343, 10, -4 }, { -13875, 10, -4 }, { -47431, 10, -4 }, { 48888, 10, -4 }, { 38087, 10, -4 }, { 43119, 10, -4 }, { 25668, 10, -4 }, { 30524, 10, -4 }, { 8275, 10, -4 }, { 60272, 10, -4 }, { -3526, 10, -4 }, { 84826, 10, -4 }, { 96449, 10, -4 }, { 86881, 10, -4 }, { -2559, 10, -3 }, { -14091, 10, -4 }, { -36188, 10, -4 }, { -59398, 10, -4 }, { -69943, 10, -4 }, { -60523, 10, -4 }, { -81616, 10, -4 }, { -72196, 10, -4 }, { -82744, 10, -4 }, { 52515, 10, -4 }, { 35127, 10, -4 }, { 41998, 10, -4 }, { 50578, 10, -4 }, { 40741, 10, -4 }, { 28157, 10, -4 }, { 18123, 10, -4 }, { 26506, 10, -4 }, { 33159, 10, -4 }, { 965, 10, -3 }, { 5841, 10, -4 }, { 72434, 10, -4 }, { 84276, 10, -4 }, { 105902, 10, -4 }, { 94968, 10, -4 }, { 97402, 10, -4 }, { 96213, 10, -4 }, { 78663, 10, -4 }, { 87274, 10, -4 }, { -2957, 10, -3 }, { -22744, 10, -4 }, { -8741, 10, -4 }, { -9333, 10, -4 }, { -24404, 10, -4 }, { -47222, 10, -4 }, { -52891, 10, -4 }, { -8993, 10, -3 }, { -73089, 10, -4 }, { -91832, 10, -4 } }, y { { -10316, 10, -4 }, { -18119, 10, -4 }, { -5455, 10, -4 }, { 7942, 10, -4 }, { 5995, 10, -4 }, { -1745, 10, -4 }, { 15192, 10, -4 }, { 63, 10, -3 }, { 25, 10, -2 }, { 288, 10, -4 }, { 465, 10, -4 }, { 8731, 10, -4 }, { 889, 10, -3 }, { 13739, 10, -4 }, { -6981, 10, -4 }, { 6809, 10, -4 }, { -8986, 10, -4 }, { 614, 10, -4 }, { -17342, 10, -4 }, { 9402, 10, -4 }, { 29738, 10, -4 }, { 6008, 10, -4 }, { -3774, 10, -4 }, { -8963, 10, -4 }, { -2811, 10, -4 }, { -13189, 10, -4 }, { -7036, 10, -4 }, { -12226, 10, -4 }, { 12826, 10, -4 }, { -10282, 10, -4 }, { 279, 10, -3 }, { 3124, 10, -4 }, { -10138, 10, -4 }, { 19364, 10, -4 }, { 6337, 10, -4 }, { 653, 10, -3 }, { 1955, 10, -3 }, { 24039, 10, -4 }, { 14021, 10, -4 }, { 7333, 10, -4 }, { -15787, 10, -4 }, { -483, 10, -3 }, { 6454, 10, -4 }, { 7695, 10, -4 }, { -23041, 10, -4 }, { -24457, 10, -4 }, { -11024, 10, -4 }, { 16409, 10, -4 }, { 163, 10, -4 }, { 34075, 10, -4 }, { 32837, 10, -4 }, { 33394, 10, -4 }, { -323, 10, -4 }, { 1064, 10, -4 }, { -17253, 10, -4 }, { -6293, 10, -4 }, { -15516, 10, -4 } }, z { { -25484, 10, -4 }, { -8928, 10, -4 }, { -1609, 10, -4 }, { 11284, 10, -4 }, { 3928, 10, -4 }, { 275, 10, -4 }, { -4574, 10, -4 }, { -6918, 10, -4 }, { -1868, 10, -4 }, { -12441, 10, -4 }, { 1213, 10, -3 }, { -9531, 10, -4 }, { 1422, 10, -3 }, { 6365, 10, -4 }, { -4032, 10, -4 }, { -243, 10, -4 }, { -492, 10, -4 }, { -2701, 10, -4 }, { 12076, 10, -4 }, { -11034, 10, -4 }, { -3199, 10, -4 }, { -711, 10, -4 }, { -779, 10, -4 }, { -8288, 10, -4 }, { 13091, 10, -4 }, { -1929, 10, -4 }, { 19451, 10, -4 }, { 11942, 10, -4 }, { -2798, 10, -4 }, { -12846, 10, -4 }, { -2238, 10, -3 }, { 19722, 10, -4 }, { 13742, 10, -4 }, { -10692, 10, -4 }, { -1712, 10, -3 }, { 2415, 10, -3 }, { 14214, 10, -4 }, { 297, 10, -3 }, { 17064, 10, -4 }, { 4838, 10, -4 }, { -9079, 10, -4 }, { -3646, 10, -4 }, { -11851, 10, -4 }, { 5607, 10, -4 }, { 11508, 10, -4 }, { 13442, 10, -4 }, { 21021, 10, -4 }, { -18455, 10, -4 }, { -16197, 10, -4 }, { -11692, 10, -4 }, { 6132, 10, -4 }, { -3091, 10, -4 }, { -1705, 10, -3 }, { 19672, 10, -4 }, { -7634, 10, -4 }, { 30251, 10, -4 }, { 16895, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035ABDAA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 633855, 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 { 45671, 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 { "10076449 9 18411421713312620416", "10299344 5 17703791439918236140", "106641 1 17346596383627498402", "11181472 205 10015597112146923238", "11386260 185 14346088525160950454", "12082328 90 17676482817894862303", "13668630 136 17821449053677239935", "13673619 4 18341892991391742432", "14117953 113 11097858467693393626", "14251764 18 17060620014169627336", "150020 25 16660364805063847068", "15247644 1 18412265051822696759", "15461852 350 15502095245782024423", "155225 1 9511468819009283099", "1577012 14 16298378016236879717", "1754908 1 16917061162204180746", "1754911 235 14490190513910546782", "1818759 1 18411422804361043942", "18335252 114 12324247166114949246", "18335252 98 18412266117268913358", "2026 5 18189896414554728210", "21150785 3 15068341220181106891", "21267235 1 18334576849552114649", "21344244 246 17386282083285559434", "21792961 116 17821443552805172757", "22149856 69 15985106293813388038", "23522609 53 17701003126060855329", "23576562 1 13190926253661879618", "246663 6 18411140237940043339", "249057 3 15864076498280115770", "3004659 81 16805601503758884521", "3178227 256 16917065560650962246", "3711267 37 10735876209767007074", "4325135 7 13479132401892388842", "437795 83 8430051828264371003", "504579 68 15791451521766531002", "54039377 194 18333170569990294940", "5470011 282 17458346347312277686", "57303763 39 17131264805113114118", "58083652 198 17060040554726476489", "5937810 71 13118268254089184351", "59682541 35 15339115749709401130", "6201320 82 11170728596751651855", "636775 72 12463304575002246099", "636775 8 18041003942174546546", "9953998 17 16128657457914345863", "9962374 69 18270674376364933932" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54056, 10, -2 }, { 3206, 10, -2 }, { 171, 10, -2 }, { 159, 10, -2 }, { 1883, 10, -2 }, { 68, 10, -2 }, { -29, 10, -2 }, { -2072, 10, -2 }, { -11, 10, -2 }, { 0, 10, 0 }, { 1, 10, -1 }, { -275, 10, -2 }, { -36, 10, -2 }, { 14, 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 { 1095737, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3144, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 23, 51, 6, 5, 15, 36, 41, 39, 7, 25, 49, 53, 54, 21, 11, 26, 46, 55, 50, 40, 27, 47, 48, 33, 56, 16, 37, 29, 31, 32, 17, 58, 57, 19, 42, 22, 24, 35, 30, 18, 2, 20, 45, 52, 43, 3, 12, 9, 44, 8, 13, 4, 38, 10, 14, 34 } } } } }, 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 -0.18", "12 0.27", "13 0.27", "14 0.33", "15 0.57", "16 0.57", "17 0.3", "2 -0.57", "20 0.36", "21 0.3", "22 0.57", "23 0.12", "24 0.18", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "4 -0.57", "40 0.37", "5 -0.81", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "7 -0.66", "8 -0.55", "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 { 112, 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 cation", "1 6 donor", "1 8 donor", "3 17 18 19 hydrophobe", "6 23 24 25 26 27 28 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 28, 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 6 } } }