PC-Compounds ::= { { id { id cid 10405480 }, 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 { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 5, 6, 7, 33, 23, 25, 23, 6, 7, 26, 8, 27, 9, 28, 10, 29, 30, 11, 31, 12, 32, 13, 34, 14, 35, 15, 36, 37, 16, 38, 39, 17, 40, 20, 41, 18, 42, 19, 43, 44, 21, 45, 46, 22, 47, 23, 48, 49, 24, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 5, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 5, bottom 9, below 28, parity clockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 31, right 11, rtop 13, rbottom 34, parity same, type planar }, planar { left 10, ltop 8, lbottom 32, right 12, rtop 14, rbottom 35, parity same, type planar }, planar { left 15, ltop 13, lbottom 40, right 17, rtop 18, rbottom 42, parity same, type planar }, planar { left 16, ltop 14, lbottom 41, right 20, rtop 22, rbottom 47, parity same, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 15057, 10, -4 }, { 14191, 10, -4 }, { -24682, 10, -4 }, { -20976, 10, -4 }, { 1525, 10, -3 }, { 8834, 10, -4 }, { 6943, 10, -4 }, { 15769, 10, -4 }, { 3349, 10, -4 }, { 9255, 10, -4 }, { -926, 10, -3 }, { 11788, 10, -4 }, { -21346, 10, -4 }, { 21469, 10, -4 }, { -3406, 10, -3 }, { 31982, 10, -4 }, { -42861, 10, -4 }, { -41089, 10, -4 }, { -33403, 10, -4 }, { 45159, 10, -4 }, { -32098, 10, -4 }, { 51031, 10, -4 }, { -25179, 10, -4 }, { 53522, 10, -4 }, { -18644, 10, -4 }, { 24801, 10, -4 }, { -1948, 10, -4 }, { -1966, 10, -4 }, { 15738, 10, -4 }, { 26398, 10, -4 }, { 115, 10, -2 }, { 2004, 10, -4 }, { 16139, 10, -4 }, { -10707, 10, -4 }, { 6489, 10, -4 }, { -21455, 10, -4 }, { -20607, 10, -4 }, { 25546, 10, -4 }, { 15715, 10, -4 }, { -36194, 10, -4 }, { 28672, 10, -4 }, { -51757, 10, -4 }, { -51102, 10, -4 }, { -3642, 10, -3 }, { -23376, 10, -4 }, { -38484, 10, -4 }, { 52079, 10, -4 }, { -26355, 10, -4 }, { -42077, 10, -4 }, { 44985, 10, -4 }, { 60607, 10, -4 }, { 60114, 10, -4 }, { 58305, 10, -4 }, { 44164, 10, -4 }, { -19048, 10, -4 }, { -24173, 10, -4 }, { -817, 10, -3 } }, y { { -18868, 10, -4 }, { -42876, 10, -4 }, { 37403, 10, -4 }, { 29107, 10, -4 }, { -19535, 10, -4 }, { -8062, 10, -4 }, { -306, 10, -2 }, { 4956, 10, -4 }, { -28559, 10, -4 }, { 16408, 10, -4 }, { -28239, 10, -4 }, { 19542, 10, -4 }, { -29879, 10, -4 }, { 1202, 10, -3 }, { -28133, 10, -4 }, { 21091, 10, -4 }, { -18256, 10, -4 }, { -7721, 10, -4 }, { 4346, 10, -4 }, { 1917, 10, -3 }, { 15582, 10, -4 }, { 772, 10, -3 }, { 27876, 10, -4 }, { -4306, 10, -4 }, { 49813, 10, -4 }, { -18193, 10, -4 }, { -7398, 10, -4 }, { -32008, 10, -4 }, { 7711, 10, -4 }, { 4181, 10, -4 }, { -27353, 10, -4 }, { 22352, 10, -4 }, { -44431, 10, -4 }, { -26814, 10, -4 }, { 27917, 10, -4 }, { -40064, 10, -4 }, { -23027, 10, -4 }, { 314, 10, -3 }, { 811, 10, -3 }, { -35327, 10, -4 }, { 29563, 10, -4 }, { -17667, 10, -4 }, { -4478, 10, -4 }, { -11573, 10, -4 }, { 1275, 10, -4 }, { 8197, 10, -4 }, { 26118, 10, -4 }, { 11986, 10, -4 }, { 18581, 10, -4 }, { 4889, 10, -4 }, { 11057, 10, -4 }, { -1733, 10, -4 }, { -1233, 10, -3 }, { -8233, 10, -4 }, { 56553, 10, -4 }, { 54352, 10, -4 }, { 4825, 10, -3 } }, z { { 25819, 10, -4 }, { 657, 10, -3 }, { 9498, 10, -4 }, { -11705, 10, -4 }, { 11501, 10, -4 }, { 18749, 10, -4 }, { 566, 10, -3 }, { 20063, 10, -4 }, { -8789, 10, -4 }, { 12694, 10, -4 }, { -13364, 10, -4 }, { -103, 10, -4 }, { -4616, 10, -4 }, { -8761, 10, -4 }, { -12397, 10, -4 }, { -14459, 10, -4 }, { -10172, 10, -4 }, { 377, 10, -4 }, { -5107, 10, -4 }, { -12837, 10, -4 }, { 5181, 10, -4 }, { -513, 10, -3 }, { -281, 10, -4 }, { -14098, 10, -4 }, { 5706, 10, -4 }, { 6601, 10, -4 }, { 19385, 10, -4 }, { 11856, 10, -4 }, { 30698, 10, -4 }, { 17551, 10, -4 }, { -15884, 10, -4 }, { 18191, 10, -4 }, { 15972, 10, -4 }, { -24051, 10, -4 }, { -4558, 10, -4 }, { -534, 10, -4 }, { 3846, 10, -4 }, { -3985, 10, -4 }, { -17266, 10, -4 }, { -20267, 10, -4 }, { -2042, 10, -3 }, { -16386, 10, -4 }, { 3504, 10, -4 }, { 9492, 10, -4 }, { -8347, 10, -4 }, { -14048, 10, -4 }, { -17523, 10, -4 }, { 13794, 10, -4 }, { 8579, 10, -4 }, { 3521, 10, -4 }, { -94, 10, -3 }, { -22459, 10, -4 }, { -8388, 10, -4 }, { -18215, 10, -4 }, { 14304, 10, -4 }, { -2572, 10, -4 }, { 2967, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009EC66800000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 227281, 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 { 30448, 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 { "12553582 1 18267573788620178441", "12788726 201 18192434289154149980", "14117953 113 16898210838214305966", "14251740 79 18270132308764025812", "14251751 93 18410577288224090148", "14251757 17 18058468542258026422", "14251757 5 17976268151111868476", "14289585 56 17458340810825374092", "14955137 171 18049738609334207459", "17977149 70 18127690637130350921", "19930381 70 15600333710658179094", "20465049 17 17975694206105992175", "20600515 1 17697295671434853249", "21141583 151 17906733953202386381", "38695281 34 18050578348138605572" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49101, 10, -2 }, { 87, 10, -1 }, { 622, 10, -2 }, { 187, 10, -2 }, { 548, 10, -2 }, { 314, 10, -2 }, { 83, 10, -2 }, { 39, 10, -2 }, { -519, 10, -2 }, { -435, 10, -2 }, { 62, 10, -2 }, { 123, 10, -2 }, { -63, 10, -2 }, { -199, 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 { 948097, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2973, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 122, 168, 156, 148, 57, 178, 185, 113, 13, 68, 135, 63, 22, 177, 143, 169, 5, 172, 112, 151, 106, 149, 180, 126, 104, 20, 184, 137, 58, 132, 31, 107, 140, 4, 150, 91, 181, 133, 144, 96, 89, 23, 146, 153, 10, 170, 114, 179, 54, 165, 45, 117, 39, 64, 128, 2, 174, 78, 164, 95, 42, 90, 29, 155, 127, 98, 99, 109, 175, 26, 66, 56, 138, 53, 8, 161, 102, 16, 21, 105, 171, 129, 111, 33, 187, 70, 157, 19, 119, 158, 41, 123, 142, 82, 120, 51, 69, 36, 40, 18, 159, 173, 94, 110, 167, 118, 145, 3, 115, 44, 103, 87, 93, 7, 100, 166, 136, 71, 76, 55, 182, 176, 125, 32, 86, 83, 43, 77, 97, 48, 80, 85, 1, 154, 130, 52, 60, 134, 17, 141, 186, 59, 147, 12, 27, 37, 162, 152, 139, 92, 67, 72, 65, 163, 116, 34, 49, 108, 81, 74, 61, 62, 160, 88, 183, 101, 47, 79, 15, 75, 24, 121, 46, 25, 84, 35, 38, 11, 30, 131, 124, 14, 50, 9, 28, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.3", "10 -0.29", "11 -0.29", "12 -0.29", "13 0.28", "14 0.28", "15 -0.29", "16 -0.29", "17 -0.29", "18 0.14", "2 -0.68", "20 -0.29", "21 0.06", "22 0.14", "23 0.66", "25 0.28", "26 0.1", "27 0.1", "3 -0.43", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "47 0.15", "5 -0.05", "6 -0.05", "7 0.51", "8 0.23", "9 -0.29" } }, { 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 { 146, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 24 hydrophobe", "1 4 acceptor", "4 17 18 19 21 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }