PC-Compounds ::= { { id { id cid 70458161 }, 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, 73, 74, 75, 76, 77, 78 }, element { s, s, o, o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 36, 36, 36, 37, 37, 37 }, aid2 { 4, 35, 36, 5, 6, 9, 37, 26, 10, 11, 12, 15, 16, 20, 33, 72, 13, 14, 38, 15, 39, 40, 16, 41, 42, 17, 43, 44, 18, 45, 46, 47, 48, 49, 50, 19, 51, 52, 21, 53, 54, 22, 55, 56, 24, 25, 23, 57, 58, 26, 59, 60, 61, 62, 63, 27, 64, 28, 65, 30, 29, 66, 29, 67, 68, 31, 32, 33, 69, 34, 70, 35, 35, 71, 73, 74, 75, 76, 77, 78 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 4, top 35, bottom 36, below -1, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 13, bottom 14, below 38, 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, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -54158, 10, -4 }, { -41346, 10, -4 }, { -35448, 10, -4 }, { -48308, 10, -4 }, { -48892, 10, -4 }, { -30099, 10, -4 }, { 24148, 10, -4 }, { 52708, 10, -4 }, { -52438, 10, -4 }, { 10921, 10, -4 }, { 3167, 10, -3 }, { 31639, 10, -4 }, { 12049, 10, -4 }, { 1378, 10, -4 }, { 45324, 10, -4 }, { 45284, 10, -4 }, { -1046, 10, -4 }, { 83, 10, -4 }, { -7016, 10, -4 }, { 66615, 10, -4 }, { -4546, 10, -4 }, { -19629, 10, -4 }, { -573, 10, -3 }, { 74334, 10, -4 }, { 7276, 10, -3 }, { -30866, 10, -4 }, { 88199, 10, -4 }, { 86624, 10, -4 }, { 94343, 10, -4 }, { -36615, 10, -4 }, { -41817, 10, -4 }, { -36774, 10, -4 }, { -47175, 10, -4 }, { -42132, 10, -4 }, { -47333, 10, -4 }, { -71189, 10, -4 }, { -35522, 10, -4 }, { 6881, 10, -4 }, { 26161, 10, -4 }, { 33309, 10, -4 }, { 33858, 10, -4 }, { 26256, 10, -4 }, { 15218, 10, -4 }, { 19353, 10, -4 }, { 4255, 10, -4 }, { -8659, 10, -4 }, { 43929, 10, -4 }, { 50849, 10, -4 }, { 50712, 10, -4 }, { 43978, 10, -4 }, { -833, 10, -3 }, { 956, 10, -4 }, { 968, 10, -3 }, { -6999, 10, -4 }, { 55, 10, -3 }, { -923, 10, -3 }, { -14239, 10, -4 }, { 2531, 10, -4 }, { -23138, 10, -4 }, { -17178, 10, -4 }, { 3916, 10, -4 }, { -9093, 10, -4 }, { -12972, 10, -4 }, { 69753, 10, -4 }, { 67055, 10, -4 }, { 94214, 10, -4 }, { 9141, 10, -3 }, { 105138, 10, -4 }, { -41786, 10, -4 }, { -32965, 10, -4 }, { -422, 10, -2 }, { -60504, 10, -4 }, { -77027, 10, -4 }, { -75486, 10, -4 }, { -71395, 10, -4 }, { -28402, 10, -4 }, { -30532, 10, -4 }, { -43987, 10, -4 } }, y { { -2087, 10, -3 }, { -15608, 10, -4 }, { 39577, 10, -4 }, { -24301, 10, -4 }, { -21104, 10, -4 }, { -6779, 10, -4 }, { -487, 10, -4 }, { -1056, 10, -4 }, { -8606, 10, -4 }, { 5715, 10, -4 }, { 4611, 10, -4 }, { 2053, 10, -4 }, { 20153, 10, -4 }, { -3378, 10, -4 }, { -2216, 10, -4 }, { -4869, 10, -4 }, { 28147, 10, -4 }, { -17776, 10, -4 }, { 30234, 10, -4 }, { -26, 10, -2 }, { -1869, 10, -3 }, { 3891, 10, -3 }, { -33164, 10, -4 }, { 4179, 10, -4 }, { -10912, 10, -4 }, { 33373, 10, -4 }, { 2645, 10, -4 }, { -12444, 10, -4 }, { -5665, 10, -4 }, { 20093, 10, -4 }, { 11951, 10, -4 }, { 15761, 10, -4 }, { -525, 10, -4 }, { 3287, 10, -4 }, { -4856, 10, -4 }, { -15384, 10, -4 }, { -29399, 10, -4 }, { 6248, 10, -4 }, { 2629, 10, -4 }, { 15434, 10, -4 }, { 12683, 10, -4 }, { -1635, 10, -4 }, { 20184, 10, -4 }, { 26032, 10, -4 }, { -3667, 10, -4 }, { 104, 10, -3 }, { -12802, 10, -4 }, { 255, 10, -3 }, { -2173, 10, -4 }, { -15769, 10, -4 }, { 23262, 10, -4 }, { 37978, 10, -4 }, { -22965, 10, -4 }, { -23106, 10, -4 }, { 34953, 10, -4 }, { 2052, 10, -3 }, { -13711, 10, -4 }, { -13657, 10, -4 }, { 40449, 10, -4 }, { 48885, 10, -4 }, { -38294, 10, -4 }, { -33612, 10, -4 }, { -38615, 10, -4 }, { 10814, 10, -4 }, { -16453, 10, -4 }, { 7947, 10, -4 }, { -18938, 10, -4 }, { -6857, 10, -4 }, { 15371, 10, -4 }, { 21881, 10, -4 }, { 218, 10, -4 }, { -1444, 10, -3 }, { -23937, 10, -4 }, { -11676, 10, -4 }, { -7542, 10, -4 }, { -34974, 10, -4 }, { -25727, 10, -4 }, { -35813, 10, -4 } }, z { { 14551, 10, -4 }, { -25005, 10, -4 }, { -9404, 10, -4 }, { 27945, 10, -4 }, { -36114, 10, -4 }, { -27387, 10, -4 }, { 44, 10, -3 }, { 476, 10, -4 }, { -13869, 10, -4 }, { -208, 10, -4 }, { 11969, 10, -4 }, { -11929, 10, -4 }, { -5505, 10, -4 }, { -82, 10, -2 }, { 13089, 10, -4 }, { -11605, 10, -4 }, { -5603, 10, -4 }, { -3069, 10, -4 }, { 8394, 10, -4 }, { 407, 10, -4 }, { 11471, 10, -4 }, { 878, 10, -3 }, { 15998, 10, -4 }, { -9026, 10, -4 }, { 9774, 10, -4 }, { 161, 10, -4 }, { -9096, 10, -4 }, { 9707, 10, -4 }, { 272, 10, -4 }, { 3567, 10, -4 }, { -6493, 10, -4 }, { 16825, 10, -4 }, { -3295, 10, -4 }, { 20025, 10, -4 }, { 9963, 10, -4 }, { 17392, 10, -4 }, { -15399, 10, -4 }, { 9959, 10, -4 }, { 21246, 10, -4 }, { 11417, 10, -4 }, { -13455, 10, -4 }, { -20726, 10, -4 }, { -16004, 10, -4 }, { 149, 10, -4 }, { -18777, 10, -4 }, { -7995, 10, -4 }, { 15638, 10, -4 }, { 21284, 10, -4 }, { -20739, 10, -4 }, { -11737, 10, -4 }, { -12161, 10, -4 }, { -10053, 10, -4 }, { -4198, 10, -4 }, { -951, 10, -3 }, { 14787, 10, -4 }, { 12915, 10, -4 }, { 12611, 10, -4 }, { 18132, 10, -4 }, { 19028, 10, -4 }, { 4917, 10, -4 }, { 15316, 10, -4 }, { 26405, 10, -4 }, { 986, 10, -3 }, { -16315, 10, -4 }, { 17172, 10, -4 }, { -16421, 10, -4 }, { 16979, 10, -4 }, { 219, 10, -4 }, { -16817, 10, -4 }, { 24937, 10, -4 }, { 30448, 10, -4 }, { -11317, 10, -4 }, { 20879, 10, -4 }, { 8058, 10, -4 }, { 24999, 10, -4 }, { -21529, 10, -4 }, { -6437, 10, -4 }, { -12883, 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 "04331B3100000002" }, { 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 { 967384, 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 { 60916, 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 { "10010297 198 18121208784394533994", "100830 39 18260835903607616706", "10119406 146 18263371309219229810", "10165383 225 16486983873838675243", "10670039 82 18408321073025639368", "11135926 11 17313383375383187346", "12082328 90 18260550004909406426", "12104220 1 18261112975883833916", "12106331 60 18335696143835919952", "13692115 27 17607244548102678954", "13782708 43 17917986175413526810", "14279260 333 18334857190910946266", "14725015 67 18335425703342446889", "14856354 85 18271523182104108342", "15021287 119 18113904862126831852", "15183329 4 18411974776641989270", "15274700 256 18334579084369594816", "16989713 51 18131342012489045884", "18608769 82 17918268737059414740", "20766409 102 18193286410945933716", "21792965 169 18260276257328013086", "21796203 349 18124905540202890297", "3383291 50 18334581265253567658", "397830 11 17345735491851172592", "5080951 261 18271526403746363225", "54039377 194 18334862744603632219", "9896288 288 18199194992600573113", "9953998 17 16988564602001290873" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 73072, 10, -2 }, { 2295, 10, -2 }, { 388, 10, -2 }, { 236, 10, -2 }, { 561, 10, -1 }, { 277, 10, -2 }, { -106, 10, -2 }, { -971, 10, -2 }, { 201, 10, -2 }, { -706, 10, -2 }, { 42, 10, -2 }, { -454, 10, -2 }, { -184, 10, -2 }, { -106, 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 { 147348, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4297, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 49, 10, 192, 157, 53, 55, 67, 111, 54, 76, 173, 90, 148, 33, 130, 167, 141, 180, 56, 27, 99, 146, 9, 44, 41, 107, 79, 1, 14, 181, 5, 175, 108, 176, 128, 154, 144, 186, 34, 142, 52, 86, 58, 78, 171, 174, 126, 165, 42, 121, 110, 117, 109, 45, 170, 172, 3, 159, 98, 125, 29, 61, 22, 62, 132, 81, 182, 184, 137, 32, 92, 127, 18, 164, 135, 19, 169, 185, 35, 91, 74, 120, 65, 179, 72, 48, 82, 23, 155, 178, 71, 17, 149, 162, 21, 177, 7, 122, 80, 31, 20, 51, 188, 4, 26, 30, 140, 8, 95, 134, 114, 15, 166, 150, 24, 75, 57, 116, 119, 143, 96, 39, 106, 59, 168, 89, 87, 6, 64, 37, 100, 66, 12, 112, 145, 40, 163, 88, 187, 36, 50, 68, 183, 124, 13, 131, 77, 43, 70, 63, 133, 147, 136, 139, 11, 153, 115, 156, 25, 129, 190, 101, 93, 73, 69, 161, 113, 151, 83, 189, 60, 152, 16, 28, 105, 160, 94, 104, 103, 38, 85, 102, 123, 118, 158, 46, 84, 47, 97, 138, 191 } } } } }, 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 { "39", "1 0.24", "10 0.27", "11 0.27", "12 0.27", "15 0.37", "16 0.37", "2 1.33", "20 0.1", "22 0.06", "24 -0.15", "25 -0.15", "26 0.42", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.09", "31 -0.15", "32 -0.15", "33 0.2", "34 -0.15", "35 0.06", "36 0.19", "37 0.11", "4 -0.5", "5 -0.65", "6 -0.65", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.81", "70 0.15", "71 0.15", "72 0.42", "8 -0.84", "9 -0.76" } }, { 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 { 152, 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 { "12", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 9 donor", "4 13 17 19 22 hydrophobe", "6 20 24 25 27 28 29 rings", "6 30 31 32 33 34 35 rings", "6 7 8 11 12 15 16 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }