PC-Compounds ::= { { id { id cid 60580161 }, 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 }, element { br, s, s, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 27, 27, 27 }, aid2 { 26, 5, 6, 7, 16, 25, 26, 12, 9, 32, 12, 15, 17, 10, 12, 28, 11, 29, 30, 13, 14, 31, 33, 34, 35, 36, 37, 38, 18, 39, 40, 19, 20, 41, 42, 43, 24, 25, 21, 44, 22, 45, 23, 46, 23, 47, 27, 26, 48, 49, 50, 51, 52 }, order { 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, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 12, below 28, 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 }, conformers { { x { { 25644, 10, -4 }, { -7058, 10, -4 }, { 1942, 10, -3 }, { 21484, 10, -4 }, { 3792, 10, -4 }, { -11521, 10, -4 }, { -3626, 10, -4 }, { 30031, 10, -4 }, { 5617, 10, -4 }, { 2228, 10, -4 }, { -956, 10, -3 }, { 19664, 10, -4 }, { -6372, 10, -4 }, { -12792, 10, -4 }, { 28686, 10, -4 }, { -21158, 10, -4 }, { 43634, 10, -4 }, { 25971, 10, -4 }, { -33991, 10, -4 }, { -19453, 10, -4 }, { -45117, 10, -4 }, { -3058, 10, -3 }, { -43414, 10, -4 }, { 27754, 10, -4 }, { 21473, 10, -4 }, { 24554, 10, -4 }, { -55311, 10, -4 }, { 4718, 10, -4 }, { 11073, 10, -4 }, { 52, 10, -4 }, { -18487, 10, -4 }, { -4692, 10, -4 }, { -5839, 10, -4 }, { -14265, 10, -4 }, { 3043, 10, -4 }, { -2137, 10, -3 }, { -15273, 10, -4 }, { -4279, 10, -4 }, { 2074, 10, -3 }, { 37962, 10, -4 }, { 49219, 10, -4 }, { 43786, 10, -4 }, { 4852, 10, -3 }, { -3555, 10, -3 }, { -955, 10, -3 }, { -55065, 10, -4 }, { -2912, 10, -3 }, { 31199, 10, -4 }, { 19274, 10, -4 }, { -58721, 10, -4 }, { -52959, 10, -4 }, { -63552, 10, -4 } }, y { { -43933, 10, -4 }, { -1505, 10, -4 }, { -31671, 10, -4 }, { 22074, 10, -4 }, { -10256, 10, -4 }, { -1269, 10, -4 }, { 14379, 10, -4 }, { 11915, 10, -4 }, { 16766, 10, -4 }, { 30103, 10, -4 }, { 2954, 10, -3 }, { 17242, 10, -4 }, { 19628, 10, -4 }, { 43232, 10, -4 }, { 67, 10, -2 }, { -5417, 10, -4 }, { 11988, 10, -4 }, { -8066, 10, -4 }, { -2716, 10, -4 }, { -11175, 10, -4 }, { -5775, 10, -4 }, { -14232, 10, -4 }, { -11534, 10, -4 }, { -16563, 10, -4 }, { -14991, 10, -4 }, { -29661, 10, -4 }, { -14804, 10, -4 }, { 8366, 10, -4 }, { 33799, 10, -4 }, { 37681, 10, -4 }, { 25997, 10, -4 }, { 22048, 10, -4 }, { 93, 10, -2 }, { 19866, 10, -4 }, { 22133, 10, -4 }, { 42611, 10, -4 }, { 50403, 10, -4 }, { 47206, 10, -4 }, { 12033, 10, -4 }, { 8764, 10, -4 }, { 19893, 10, -4 }, { 13996, 10, -4 }, { 2389, 10, -4 }, { 1832, 10, -4 }, { -13328, 10, -4 }, { -3624, 10, -4 }, { -1872, 10, -3 }, { -13455, 10, -4 }, { -1109, 10, -3 }, { -24984, 10, -4 }, { -14049, 10, -4 }, { -7859, 10, -4 } }, z { { -8884, 10, -4 }, { -1969, 10, -3 }, { 19816, 10, -4 }, { -20588, 10, -4 }, { -15681, 10, -4 }, { -33487, 10, -4 }, { -14794, 10, -4 }, { -1612, 10, -4 }, { -3429, 10, -4 }, { 3341, 10, -4 }, { 13272, 10, -4 }, { -936, 10, -3 }, { 24504, 10, -4 }, { 19269, 10, -4 }, { 11972, 10, -4 }, { -9771, 10, -4 }, { -6864, 10, -4 }, { 12078, 10, -4 }, { -14528, 10, -4 }, { 2819, 10, -4 }, { -6692, 10, -4 }, { 10652, 10, -4 }, { 5897, 10, -4 }, { 78, 10, -3 }, { 23103, 10, -4 }, { 3603, 10, -4 }, { 14274, 10, -4 }, { 3408, 10, -4 }, { 8708, 10, -4 }, { -4308, 10, -4 }, { 7968, 10, -4 }, { -21549, 10, -4 }, { 21011, 10, -4 }, { 32108, 10, -4 }, { 29501, 10, -4 }, { 26047, 10, -4 }, { 11374, 10, -4 }, { 24898, 10, -4 }, { 17226, 10, -4 }, { 17455, 10, -4 }, { -1756, 10, -4 }, { -17607, 10, -4 }, { -5004, 10, -4 }, { -24268, 10, -4 }, { 6723, 10, -4 }, { -10505, 10, -4 }, { 20442, 10, -4 }, { -9, 10, -1 }, { 32944, 10, -4 }, { 12145, 10, -4 }, { 24945, 10, -4 }, { 12315, 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 "039C614100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 428049, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40614, 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 { "10064457 181 17610909262974529184", "11421498 54 18341904016683080448", "12156800 1 17409122130205827527", "12403259 327 18123202448636844723", "12422481 6 17630051447646544409", "12522641 24 18265338486229967859", "12788726 201 18271527507257604593", "13135754 10 17982735168847152394", "13583140 156 18125149688109168583", "13965767 371 16845282835012548763", "14251757 17 17459449092733779775", "17974551 9 17125614143900331312", "20600515 1 16887176298579506800", "21033648 29 15841563980796015235", "21421861 104 18264227866982839833", "23559900 14 17313658252826596422", "2818148 4 17976558121623866622", "345986 75 18339349778452491259", "35225 105 17344620435861227960", "392239 28 17983262071762454000", "484985 159 17176009120887863611", "57527306 92 17773330116941161457", "57527585 103 17470995996045025511", "81228 2 17545852968346178302", "8509985 295 18341892992203625345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54172, 10, -2 }, { 76, 10, -1 }, { 49, 10, -1 }, { 263, 10, -2 }, { 602, 10, -2 }, { 111, 10, -2 }, { 45, 10, -2 }, { -551, 10, -2 }, { -133, 10, -2 }, { -223, 10, -2 }, { -181, 10, -2 }, { 31, 10, -2 }, { 29, 10, -2 }, { -116, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1075719, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3271, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 101, 221, 10, 226, 159, 257, 128, 138, 213, 45, 37, 145, 211, 222, 79, 196, 248, 202, 133, 78, 14, 250, 177, 253, 31, 154, 103, 197, 201, 110, 134, 151, 217, 89, 97, 121, 82, 115, 33, 230, 166, 59, 44, 258, 174, 127, 3, 111, 113, 11, 209, 259, 164, 178, 207, 126, 167, 137, 94, 184, 224, 186, 130, 252, 85, 231, 212, 216, 185, 144, 157, 191, 61, 135, 66, 239, 41, 34, 96, 160, 244, 170, 150, 192, 234, 173, 77, 220, 72, 205, 190, 141, 52, 46, 56, 49, 109, 198, 182, 123, 15, 180, 227, 118, 162, 246, 229, 70, 228, 38, 243, 112, 194, 22, 261, 62, 179, 124, 28, 12, 29, 206, 95, 249, 57, 13, 219, 86, 148, 131, 68, 32, 225, 181, 7, 117, 48, 210, 81, 125, 158, 65, 107, 152, 90, 140, 247, 176, 218, 16, 40, 156, 200, 183, 139, 26, 25, 155, 74, 119, 69, 163, 245, 142, 104, 251, 146, 132, 54, 232, 17, 67, 165, 24, 21, 255, 241, 99, 102, 53, 236, 8, 235, 116, 35, 136, 87, 100, 9, 254, 108, 171, 92, 71, 242, 75, 47, 238, 215, 161, 143, 76, 58, 42, 187, 2, 256, 105, 223, 188, 260, 168, 106, 55, 39, 214, 64, 83, 172, 91, 88, 19, 208, 5, 23, 204, 80, 27, 98, 203, 120, 50, 122, 43, 60, 73, 129, 149, 193, 84, 169, 175, 30, 147, 18, 240, 189, 153, 36, 233, 6, 51, 63, 195, 4, 114, 93, 199, 20, 237 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 -0.06", "12 0.57", "15 0.48", "16 -0.01", "17 0.3", "18 -0.18", "19 -0.15", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.11", "26 0.1", "27 0.14", "3 -0.08", "32 0.42", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "6 -0.65", "7 -0.91", "8 -0.66", "9 0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 11 13 14 hydrophobe", "5 3 18 24 25 26 rings", "6 16 19 20 21 22 23 rings" } } }, count { heavy-atom 27, 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 1 } } }