PC-Compounds ::= { { id { id cid 69873444 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 15, 28, 8, 9, 12, 10, 11, 13, 15, 22, 46, 27, 31, 28, 55, 56, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 14, 15, 41, 16, 17, 18, 19, 20, 42, 21, 43, 23, 44, 24, 45, 25, 47, 25, 48, 27, 49, 50, 26, 51, 26, 52, 28, 53, 29, 30, 54, 32, 57, 32, 58, 59 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 14, bottom 15, below 41, 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 }, conformers { { x { { -33584, 10, -4 }, { 79915, 10, -4 }, { -9567, 10, -4 }, { 18671, 10, -4 }, { -35765, 10, -4 }, { -33823, 10, -4 }, { 82055, 10, -4 }, { -4103, 10, -4 }, { -944, 10, -4 }, { 9964, 10, -4 }, { 13236, 10, -4 }, { -23209, 10, -4 }, { 32511, 10, -4 }, { -2947, 10, -3 }, { -3138, 10, -3 }, { 38264, 10, -4 }, { 40553, 10, -4 }, { -38915, 10, -4 }, { -25789, 10, -4 }, { 5206, 10, -3 }, { 54349, 10, -4 }, { -43547, 10, -4 }, { -44681, 10, -4 }, { -31555, 10, -4 }, { 60103, 10, -4 }, { -41001, 10, -4 }, { -34842, 10, -4 }, { 74485, 10, -4 }, { -2842, 10, -3 }, { -20442, 10, -4 }, { -25981, 10, -4 }, { -19147, 10, -4 }, { -3804, 10, -4 }, { -10035, 10, -4 }, { -4431, 10, -4 }, { -449, 10, -4 }, { 1382, 10, -3 }, { 9546, 10, -4 }, { 13075, 10, -4 }, { 19453, 10, -4 }, { -22964, 10, -4 }, { 32187, 10, -4 }, { 36389, 10, -4 }, { -41883, 10, -4 }, { -1868, 10, -3 }, { -33312, 10, -4 }, { 56311, 10, -4 }, { 59968, 10, -4 }, { -49952, 10, -4 }, { -5011, 10, -3 }, { -52042, 10, -4 }, { -2874, 10, -3 }, { -45502, 10, -4 }, { -29496, 10, -4 }, { 78479, 10, -4 }, { 92126, 10, -4 }, { -15241, 10, -4 }, { -25299, 10, -4 }, { -1298, 10, -3 } }, y { { -713, 10, -4 }, { -11228, 10, -4 }, { 10152, 10, -4 }, { 6146, 10, -4 }, { -925, 10, -3 }, { -35642, 10, -4 }, { 6928, 10, -4 }, { -322, 10, -3 }, { 20353, 10, -4 }, { -4649, 10, -4 }, { 19707, 10, -4 }, { 11222, 10, -4 }, { 4144, 10, -4 }, { 24714, 10, -4 }, { -13, 10, -4 }, { -6473, 10, -4 }, { 12763, 10, -4 }, { 30033, 10, -4 }, { 31818, 10, -4 }, { -8473, 10, -4 }, { 10762, 10, -4 }, { -20904, 10, -4 }, { 42456, 10, -4 }, { 4424, 10, -3 }, { 143, 10, -4 }, { 49559, 10, -4 }, { -3261, 10, -3 }, { -1947, 10, -4 }, { -396, 10, -2 }, { -50397, 10, -4 }, { -46198, 10, -4 }, { -53825, 10, -4 }, { -5272, 10, -4 }, { -11135, 10, -4 }, { 30595, 10, -4 }, { 18881, 10, -4 }, { -14528, 10, -4 }, { -431, 10, -3 }, { 22738, 10, -4 }, { 26874, 10, -4 }, { 9933, 10, -4 }, { -13211, 10, -4 }, { 21043, 10, -4 }, { 24588, 10, -4 }, { 27865, 10, -4 }, { -8048, 10, -4 }, { -16797, 10, -4 }, { 17813, 10, -4 }, { -23373, 10, -4 }, { -18406, 10, -4 }, { 46594, 10, -4 }, { 49744, 10, -4 }, { 59223, 10, -4 }, { -36842, 10, -4 }, { 14744, 10, -4 }, { 5723, 10, -4 }, { -56128, 10, -4 }, { -48456, 10, -4 }, { -622, 10, -2 } }, z { { 1315, 10, -3 }, { -5956, 10, -4 }, { -73, 10, -4 }, { -1665, 10, -4 }, { -8319, 10, -4 }, { 11882, 10, -4 }, { 7887, 10, -4 }, { -2698, 10, -4 }, { -6162, 10, -4 }, { 3157, 10, -4 }, { -433, 10, -4 }, { -5231, 10, -4 }, { -1175, 10, -4 }, { -2363, 10, -4 }, { 1069, 10, -4 }, { -8155, 10, -4 }, { 6284, 10, -4 }, { -11141, 10, -4 }, { 9063, 10, -4 }, { -7677, 10, -4 }, { 6763, 10, -4 }, { -4804, 10, -4 }, { -8493, 10, -4 }, { 11712, 10, -4 }, { -218, 10, -4 }, { 2933, 10, -4 }, { -1253, 10, -4 }, { 292, 10, -4 }, { -11348, 10, -4 }, { -7729, 10, -4 }, { 15017, 10, -4 }, { 5685, 10, -4 }, { -13487, 10, -4 }, { 1991, 10, -4 }, { -4596, 10, -4 }, { -17046, 10, -4 }, { 383, 10, -4 }, { 14122, 10, -4 }, { 10115, 10, -4 }, { -5945, 10, -4 }, { -16148, 10, -4 }, { -1414, 10, -3 }, { 11952, 10, -4 }, { -20065, 10, -4 }, { 16266, 10, -4 }, { -181, 10, -2 }, { -13223, 10, -4 }, { 12767, 10, -4 }, { -13342, 10, -4 }, { 3612, 10, -4 }, { -15323, 10, -4 }, { 20641, 10, -4 }, { 5004, 10, -4 }, { -21784, 10, -4 }, { 13222, 10, -4 }, { 8349, 10, -4 }, { -15345, 10, -4 }, { 25608, 10, -4 }, { 8737, 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 "042A2F2400000001" }, { 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 { 1036622, 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 { 55824, 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 { "10290309 65 17903636280865089213", "10319688 45 18267305528604106035", "10411042 1 18122904497954979903", "10816530 145 18130799961841329369", "10940486 97 18334021587970299892", "11056379 131 18410853278453651993", "11135609 187 18119802509713542765", "11227688 84 17765704007670452213", "11377469 6 17531248421703442397", "11434127 23 18342733022859812422", "11763715 3 17830476211750975189", "12977781 61 17916322566918352662", "13782708 43 18272934968868490050", "14659021 117 18338510949463988035", "14844126 61 18408888473029604323", "15230672 131 18192714450098241030", "15400415 2 18122626055014358996", "15439362 3 17544756734148363845", "15927050 60 18267302036759063559", "16993438 75 18272364278350235134", "17980427 26 17548406017525215005", "19611394 137 18272367629358240016", "21133410 171 17472642278558811122", "21716022 299 17318184079389076869", "21796203 349 17253183185074832811", "23929065 36 18267849735599322840", "283562 15 18411695449465015453", "3383291 50 18410293593250746137", "4073 2 18412544280841682460", "4144715 1 18412548730454616752", "4409770 3 18409725175914285061", "44802255 64 17749944432901098925", "4516262 110 17906731398294068125", "4616759 239 18200863016586035776", "504843 32 18335421214573939181", "59755656 520 18265328417692514756", "6669772 16 18051698742139585117", "6673363 416 17906185297739858148", "68570916 9 18261675965647560564", "79837 15 18339931420008716625", "9896288 288 18336836299345723675" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6219, 10, -1 }, { 16, 10, 0 }, { 788, 10, -2 }, { 111, 10, -2 }, { 4481, 10, -2 }, { 596, 10, -2 }, { -14, 10, -2 }, { -33, 10, -1 }, { 4, 10, -2 }, { -1895, 10, -2 }, { -113, 10, -2 }, { -72, 10, -2 }, { 29, 10, -2 }, { 96, 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 { 1340612, 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 { 3391, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 96, 167, 193, 118, 143, 214, 111, 134, 94, 276, 256, 33, 161, 51, 192, 259, 44, 115, 109, 204, 29, 268, 158, 253, 152, 97, 171, 281, 224, 280, 283, 132, 119, 92, 20, 166, 252, 235, 229, 149, 145, 212, 230, 102, 50, 254, 274, 25, 213, 124, 176, 21, 104, 186, 163, 285, 45, 190, 240, 255, 261, 168, 156, 100, 260, 265, 146, 233, 35, 264, 86, 249, 221, 173, 136, 245, 138, 236, 169, 78, 84, 4, 211, 81, 70, 95, 187, 65, 241, 116, 180, 61, 15, 26, 71, 275, 208, 217, 142, 220, 63, 91, 64, 59, 56, 77, 185, 108, 183, 238, 88, 18, 23, 103, 191, 246, 22, 135, 72, 150, 42, 60, 123, 55, 6, 269, 250, 239, 67, 172, 12, 257, 52, 228, 40, 278, 37, 133, 200, 54, 43, 272, 231, 227, 223, 181, 41, 273, 151, 144, 120, 39, 177, 32, 266, 222, 141, 30, 101, 258, 126, 127, 154, 87, 157, 164, 139, 160, 205, 7, 98, 148, 286, 182, 58, 277, 5, 121, 27, 242, 188, 226, 3, 263, 122, 206, 147, 83, 76, 234, 8, 57, 93, 140, 46, 216, 82, 117, 174, 262, 68, 198, 48, 110, 131, 237, 189, 199, 267, 75, 215, 107, 16, 162, 69, 13, 106, 90, 38, 19, 80, 184, 2, 31, 74, 137, 207, 105, 251, 155, 165, 159, 11, 112, 24, 128, 47, 243, 179, 203, 232, 129, 34, 85, 130, 209, 17, 170, 196, 248, 53, 62, 99, 219, 284, 153, 202, 247, 197, 10, 195, 113, 14, 114, 201, 73, 125, 79, 9, 178, 175, 66, 89, 194, 218, 271, 210, 282, 279, 244, 270, 36, 225, 49, 28 } } } } }, 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 { "48", "1 -0.57", "10 0.37", "11 0.37", "12 0.47", "13 0.1", "14 -0.14", "15 0.57", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.44", "23 -0.15", "24 -0.15", "25 0.09", "26 -0.15", "27 0.17", "28 0.54", "29 -0.15", "3 -0.81", "30 -0.15", "31 0.16", "32 -0.15", "4 -0.84", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "5 -0.73", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "7 -0.8", "8 0.27", "9 0.27" } }, { 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 { 92, 10, -1 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 13 16 17 20 21 25 rings", "6 14 18 19 23 24 26 rings", "6 3 4 8 9 10 11 rings", "6 6 27 29 30 31 32 rings" } } }, count { heavy-atom 32, 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 4 } } }