PC-Compounds ::= { { id { id cid 6918523 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { s, o, o, o, o, n, n, n, n, n, n, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 26, 27, 28, 29, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 2, 3, 7, 19, 25, 33, 30, 12, 15, 18, 17, 51, 23, 24, 55, 10, 27, 32, 26, 24, 30, 13, 16, 37, 14, 38, 39, 15, 40, 41, 42, 43, 17, 44, 45, 46, 47, 48, 49, 50, 20, 22, 21, 52, 24, 25, 28, 53, 26, 27, 28, 29, 30, 54, 31, 56, 57, 34, 58, 59, 60, 61, 62, 35, 63, 64, 65, 66, 67, 36, 68, 69, 70, 71, 72 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, 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 } }, stereo { tetrahedral { center 12, above 6, top 13, bottom 16, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 29694, 10, -4 }, { 30089, 10, -4 }, { 31303, 10, -4 }, { -21966, 10, -4 }, { -2943, 10, -4 }, { 67523, 10, -4 }, { 40814, 10, -4 }, { -25691, 10, -4 }, { -32965, 10, -4 }, { -45812, 10, -4 }, { -4137, 10, -4 }, { 54096, 10, -4 }, { 49279, 10, -4 }, { 57117, 10, -4 }, { 66059, 10, -4 }, { 5408, 10, -3 }, { 40214, 10, -4 }, { 72849, 10, -4 }, { 14265, 10, -4 }, { 7525, 10, -4 }, { -4649, 10, -4 }, { 8829, 10, -4 }, { -31514, 10, -4 }, { -11724, 10, -4 }, { -10083, 10, -4 }, { -44827, 10, -4 }, { -23978, 10, -4 }, { -3347, 10, -4 }, { -56991, 10, -4 }, { -963, 10, -3 }, { -61345, 10, -4 }, { -30135, 10, -4 }, { -29951, 10, -4 }, { -73701, 10, -4 }, { -44599, 10, -4 }, { -5375, 10, -3 }, { 47511, 10, -4 }, { 38496, 10, -4 }, { 51362, 10, -4 }, { 63124, 10, -4 }, { 50491, 10, -4 }, { 61122, 10, -4 }, { 75693, 10, -4 }, { 57908, 10, -4 }, { 60942, 10, -4 }, { 33443, 10, -4 }, { 36197, 10, -4 }, { 74483, 10, -4 }, { 82611, 10, -4 }, { 66237, 10, -4 }, { 44656, 10, -4 }, { 11763, 10, -4 }, { 13978, 10, -4 }, { -7034, 10, -4 }, { -30916, 10, -4 }, { -55357, 10, -4 }, { -65237, 10, -4 }, { -63374, 10, -4 }, { -53144, 10, -4 }, { -23923, 10, -4 }, { -395, 10, -2 }, { -24908, 10, -4 }, { -28679, 10, -4 }, { -2714, 10, -3 }, { -7192, 10, -3 }, { -82218, 10, -4 }, { -76416, 10, -4 }, { -47217, 10, -4 }, { -462, 10, -2 }, { -52618, 10, -4 }, { -64204, 10, -4 }, { -51553, 10, -4 } }, y { { -27364, 10, -4 }, { -18057, 10, -4 }, { -41588, 10, -4 }, { -2041, 10, -3 }, { 35378, 10, -4 }, { 15072, 10, -4 }, { -22435, 10, -4 }, { 1785, 10, -4 }, { 35371, 10, -4 }, { 31307, 10, -4 }, { 12454, 10, -4 }, { 10128, 10, -4 }, { 20273, 10, -4 }, { 33028, 10, -4 }, { 29617, 10, -4 }, { -4068, 10, -4 }, { -8689, 10, -4 }, { 9415, 10, -4 }, { -25223, 10, -4 }, { -13038, 10, -4 }, { -11353, 10, -4 }, { -35728, 10, -4 }, { 13836, 10, -4 }, { 1822, 10, -4 }, { -21856, 10, -4 }, { 18006, 10, -4 }, { 25134, 10, -4 }, { -34045, 10, -4 }, { 9839, 10, -4 }, { 25204, 10, -4 }, { 7874, 10, -4 }, { 49442, 10, -4 }, { -32118, 10, -4 }, { -895, 10, -4 }, { -28051, 10, -4 }, { -40067, 10, -4 }, { 107, 10, -2 }, { 22019, 10, -4 }, { 17038, 10, -4 }, { 35752, 10, -4 }, { 41442, 10, -4 }, { 32585, 10, -4 }, { 34775, 10, -4 }, { -11046, 10, -4 }, { -4812, 10, -4 }, { -8629, 10, -4 }, { -1949, 10, -4 }, { -1361, 10, -4 }, { 13832, 10, -4 }, { 11113, 10, -4 }, { -29552, 10, -4 }, { -4912, 10, -4 }, { -45253, 10, -4 }, { -42384, 10, -4 }, { -6859, 10, -4 }, { 13, 10, -4 }, { 14443, 10, -4 }, { 1763, 10, -3 }, { 3366, 10, -4 }, { 52673, 10, -4 }, { 5508, 10, -3 }, { 50868, 10, -4 }, { -3904, 10, -3 }, { -37139, 10, -4 }, { -10816, 10, -4 }, { 3594, 10, -4 }, { -2143, 10, -4 }, { -22572, 10, -4 }, { -2107, 10, -3 }, { -46965, 10, -4 }, { -36848, 10, -4 }, { -45523, 10, -4 } }, z { { 17145, 10, -4 }, { 28263, 10, -4 }, { 19475, 10, -4 }, { -10923, 10, -4 }, { 7874, 10, -4 }, { -13329, 10, -4 }, { 5267, 10, -4 }, { 3284, 10, -4 }, { 6298, 10, -4 }, { 5257, 10, -4 }, { 5483, 10, -4 }, { -9979, 10, -4 }, { 412, 10, -4 }, { -2482, 10, -4 }, { -14287, 10, -4 }, { -4449, 10, -4 }, { -158, 10, -4 }, { -25666, 10, -4 }, { 8789, 10, -4 }, { 9591, 10, -4 }, { 2993, 10, -4 }, { 139, 10, -3 }, { 4193, 10, -4 }, { 3984, 10, -4 }, { -4405, 10, -4 }, { 3971, 10, -4 }, { 5718, 10, -4 }, { -5206, 10, -4 }, { 2568, 10, -4 }, { 6483, 10, -4 }, { -12088, 10, -4 }, { 7874, 10, -4 }, { -12503, 10, -4 }, { -13348, 10, -4 }, { -12983, 10, -4 }, { -1451, 10, -3 }, { -18765, 10, -4 }, { -428, 10, -4 }, { 10684, 10, -4 }, { 6276, 10, -4 }, { -4751, 10, -4 }, { -23632, 10, -4 }, { -13656, 10, -4 }, { -12, 10, -1 }, { 4097, 10, -4 }, { -8768, 10, -4 }, { 7461, 10, -4 }, { -24656, 10, -4 }, { -27959, 10, -4 }, { -34239, 10, -4 }, { -1072, 10, -4 }, { 15431, 10, -4 }, { 519, 10, -4 }, { -11103, 10, -4 }, { 2363, 10, -4 }, { 7173, 10, -4 }, { 8165, 10, -4 }, { -16672, 10, -4 }, { -17806, 10, -4 }, { -514, 10, -4 }, { 7925, 10, -4 }, { 17363, 10, -4 }, { -4077, 10, -4 }, { -21833, 10, -4 }, { -9088, 10, -4 }, { -814, 10, -3 }, { -23876, 10, -4 }, { -3858, 10, -4 }, { -21282, 10, -4 }, { -6085, 10, -4 }, { -14876, 10, -4 }, { -23742, 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 "0069917B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 6354, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 76277, 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 { "10190206 1 18338799038980335492", "10906281 52 18198348352015305825", "10937287 8 18334867121528916786", "12788726 201 18340200907668946210", "13617811 41 18122893498073703728", "14790565 3 18268716017154313288", "15001296 14 18409444774088678038", "15082195 135 18122616154987978669", "15351339 4 18192979624744979651", "15685185 35 17897175830303775004", "15705408 1 17476612740027277167", "15968369 153 17844789555621379939", "18681886 176 17978790108969836410", "23559900 14 17119438109941492003", "23576562 1 18052546469631438990", "245318 6 17969809435311776692", "550186 72 18410859901631170401", "57307002 182 17749659711107979794", "6036956 94 18266175033894744205", "6058803 2 18263915558267905186", "7288768 16 17603879944164022298" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69135, 10, -2 }, { 1746, 10, -2 }, { 661, 10, -2 }, { 173, 10, -2 }, { 1192, 10, -2 }, { 65, 10, -2 }, { 0, 10, 0 }, { 968, 10, -2 }, { -1132, 10, -2 }, { -297, 10, -2 }, { 124, 10, -2 }, { 185, 10, -2 }, { -97, 10, -2 }, { -599, 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 { 1445557, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3962, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 141, 54, 132, 68, 111, 184, 70, 167, 31, 14, 113, 7, 103, 52, 90, 48, 153, 17, 133, 178, 96, 137, 32, 50, 44, 104, 71, 161, 63, 107, 35, 146, 19, 151, 120, 87, 65, 140, 182, 169, 66, 127, 189, 82, 72, 100, 86, 114, 116, 49, 75, 28, 58, 91, 164, 162, 192, 81, 77, 101, 43, 21, 16, 36, 145, 110, 154, 80, 20, 64, 180, 143, 24, 23, 117, 176, 27, 4, 45, 175, 156, 57, 172, 136, 185, 38, 97, 46, 84, 163, 157, 150, 193, 40, 177, 9, 187, 109, 119, 67, 188, 130, 147, 112, 88, 173, 158, 92, 171, 37, 165, 115, 122, 13, 47, 99, 62, 125, 126, 33, 123, 139, 181, 129, 56, 93, 118, 174, 6, 128, 106, 25, 51, 3, 79, 179, 15, 135, 10, 12, 131, 190, 183, 105, 30, 78, 69, 168, 2, 95, 42, 149, 53, 144, 18, 5, 152, 186, 11, 98, 155, 159, 191, 94, 124, 138, 22, 108, 160, 59, 74, 85, 166, 60, 121, 34, 142, 8, 83, 26, 61, 29, 148, 134, 102, 73, 76, 39, 55, 170, 89, 41 } } } } }, 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 1.45", "10 -0.71", "11 -0.66", "12 0.27", "15 0.27", "17 0.36", "18 0.27", "19 -0.01", "2 -0.65", "20 -0.15", "21 0.09", "22 -0.15", "23 0.08", "24 0.41", "25 0.08", "26 0.11", "27 -0.24", "28 -0.15", "29 0.18", "3 -0.65", "30 0.87", "32 0.26", "33 0.28", "4 -0.36", "5 -0.57", "51 0.42", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "6 -0.81", "7 -0.91", "8 -0.53", "9 0.31" } }, { 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 { 12, 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 { "15", "1 10 acceptor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 34 hydrophobe", "1 36 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 donor", "5 6 12 13 14 15 rings", "5 9 10 23 26 27 rings", "6 19 20 21 22 25 28 rings", "6 8 11 23 24 27 30 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }