PC-Compounds ::= { { id { id cid 46902997 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 38 }, aid2 { 2, 3, 6, 14, 15, 31, 38, 12, 17, 15, 16, 20, 10, 22, 10, 25, 29, 35, 36, 13, 15, 39, 18, 19, 40, 16, 41, 42, 43, 44, 21, 45, 46, 47, 48, 49, 50, 51, 52, 22, 53, 54, 23, 24, 25, 26, 55, 27, 56, 57, 28, 58, 28, 59, 30, 31, 60, 61, 32, 33, 34, 35, 62, 36, 63, 37, 64, 65, 66, 38, 67, 68 }, order { double, double, single, single, double, single, single, single, single, single, single, single, 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, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 6, top 13, bottom 15, below 39, 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 }, conformers { { x { { -11102, 10, -4 }, { -1665, 10, -4 }, { -12511, 10, -4 }, { -29411, 10, -4 }, { -6291, 10, -4 }, { -824, 10, -3 }, { -37927, 10, -4 }, { -4965, 10, -3 }, { -36689, 10, -4 }, { -44605, 10, -4 }, { 80562, 10, -4 }, { -17056, 10, -4 }, { -8754, 10, -4 }, { -27203, 10, -4 }, { -28643, 10, -4 }, { -37876, 10, -4 }, { -4071, 10, -4 }, { -17491, 10, -4 }, { 2906, 10, -4 }, { -48579, 10, -4 }, { 10833, 10, -4 }, { -44751, 10, -4 }, { 18959, 10, -4 }, { 16538, 10, -4 }, { -36446, 10, -4 }, { 32789, 10, -4 }, { 3037, 10, -3 }, { 38496, 10, -4 }, { -29732, 10, -4 }, { 52846, 10, -4 }, { -15116, 10, -4 }, { 61308, 10, -4 }, { 58225, 10, -4 }, { -8469, 10, -4 }, { 74967, 10, -4 }, { 72024, 10, -4 }, { 5326, 10, -4 }, { 6127, 10, -4 }, { -21162, 10, -4 }, { -4663, 10, -4 }, { -26148, 10, -4 }, { -29865, 10, -4 }, { -36783, 10, -4 }, { -47695, 10, -4 }, { -7237, 10, -4 }, { -9144, 10, -4 }, { -11269, 10, -4 }, { -24794, 10, -4 }, { -22905, 10, -4 }, { 9384, 10, -4 }, { 9173, 10, -4 }, { -732, 10, -4 }, { -57748, 10, -4 }, { -5089, 10, -3 }, { 14769, 10, -4 }, { 10351, 10, -4 }, { -30666, 10, -4 }, { 3869, 10, -3 }, { 34381, 10, -4 }, { -3468, 10, -3 }, { -30921, 10, -4 }, { 57791, 10, -4 }, { 5221, 10, -3 }, { -12974, 10, -4 }, { 82, 10, -1 }, { 76722, 10, -4 }, { 13647, 10, -4 }, { 14343, 10, -4 } }, y { { 19802, 10, -4 }, { 10943, 10, -4 }, { 33513, 10, -4 }, { 17338, 10, -4 }, { -41484, 10, -4 }, { 19661, 10, -4 }, { 15495, 10, -4 }, { -15475, 10, -4 }, { -27839, 10, -4 }, { -27719, 10, -4 }, { -4169, 10, -4 }, { 28241, 10, -4 }, { 34686, 10, -4 }, { 12086, 10, -4 }, { 19963, 10, -4 }, { 19353, 10, -4 }, { 6687, 10, -4 }, { 43714, 10, -4 }, { 42559, 10, -4 }, { 6438, 10, -4 }, { 4777, 10, -4 }, { -7998, 10, -4 }, { 11621, 10, -4 }, { -3836, 10, -4 }, { -15711, 10, -4 }, { 985, 10, -3 }, { -5607, 10, -4 }, { 1237, 10, -4 }, { -39837, 10, -4 }, { -603, 10, -4 }, { -39754, 10, -4 }, { 9725, 10, -4 }, { -12711, 10, -4 }, { -38248, 10, -4 }, { 7457, 10, -4 }, { -13976, 10, -4 }, { -39104, 10, -4 }, { -41076, 10, -4 }, { 36441, 10, -4 }, { 27009, 10, -4 }, { 1593, 10, -4 }, { 12378, 10, -4 }, { 30216, 10, -4 }, { 16998, 10, -4 }, { 5846, 10, -4 }, { -1608, 10, -4 }, { 49334, 10, -4 }, { 383, 10, -2 }, { 5104, 10, -3 }, { 36575, 10, -4 }, { 4668, 10, -3 }, { 50988, 10, -4 }, { 8694, 10, -4 }, { 8149, 10, -4 }, { 18055, 10, -4 }, { -9275, 10, -4 }, { -13716, 10, -4 }, { 15102, 10, -4 }, { -12209, 10, -4 }, { -48397, 10, -4 }, { -40907, 10, -4 }, { 19498, 10, -4 }, { -21262, 10, -4 }, { -36711, 10, -4 }, { 15212, 10, -4 }, { -2324, 10, -3 }, { -38374, 10, -4 }, { -42306, 10, -4 } }, z { { 2142, 10, -3 }, { 2798, 10, -3 }, { 2596, 10, -3 }, { -21415, 10, -4 }, { -14286, 10, -4 }, { 4478, 10, -4 }, { 76, 10, -4 }, { 7985, 10, -4 }, { -3927, 10, -4 }, { 6921, 10, -4 }, { 499, 10, -4 }, { -4037, 10, -4 }, { -15133, 10, -4 }, { 22298, 10, -4 }, { -938, 10, -3 }, { 14241, 10, -4 }, { -153, 10, -3 }, { -23805, 10, -4 }, { -9211, 10, -4 }, { -4053, 10, -4 }, { -1175, 10, -4 }, { -2361, 10, -4 }, { -10215, 10, -4 }, { 8197, 10, -4 }, { -10096, 10, -4 }, { -9883, 10, -4 }, { 8528, 10, -4 }, { -511, 10, -4 }, { -7831, 10, -4 }, { -169, 10, -4 }, { -4097, 10, -4 }, { -4052, 10, -4 }, { 4048, 10, -4 }, { 7852, 10, -4 }, { -3539, 10, -4 }, { 4198, 10, -4 }, { 4809, 10, -4 }, { -8782, 10, -4 }, { 1954, 10, -4 }, { -21787, 10, -4 }, { 19415, 10, -4 }, { 32927, 10, -4 }, { 14948, 10, -4 }, { 18503, 10, -4 }, { -11986, 10, -4 }, { 3535, 10, -4 }, { -3087, 10, -3 }, { -29848, 10, -4 }, { -17713, 10, -4 }, { -2775, 10, -4 }, { -17198, 10, -4 }, { -3222, 10, -4 }, { 1504, 10, -4 }, { -14636, 10, -4 }, { -17855, 10, -4 }, { 15277, 10, -4 }, { -19009, 10, -4 }, { -17345, 10, -4 }, { 16168, 10, -4 }, { -3105, 10, -4 }, { -18674, 10, -4 }, { -7171, 10, -4 }, { 6932, 10, -4 }, { 17553, 10, -4 }, { -6394, 10, -4 }, { 7335, 10, -4 }, { 11662, 10, -4 }, { -15684, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CBAED500000001" }, { 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 { 860369, 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 { 55844, 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 { "10032420 55 17630591341577542232", "10815517 723 18408042927239705998", "11434127 23 17917430865896059364", "12522641 33 18046051672179715677", "13761468 95 18188758483721335678", "14068700 675 18129097991287933103", "14117953 113 18408882928353218119", "14725015 67 18198340865735100823", "14856354 85 17775007873064546568", "15021287 119 17385725824700813142", "15276724 80 18338796849048297766", "15297060 5 18131356284765623219", "15439362 3 17470998190773203844", "19311894 1 18191862542628463938", "19958102 18 18340488868325699798", "20764821 26 16679220626564005119", "21796203 349 17900013635233358113", "22019808 20 17464784927894684165", "354706 35 18047163299466336111", "469060 322 18335717052248361195", "5080951 261 18269817797204887654", "5265222 85 18410289224540810728", "56638632 33 18054229001557386505", "70634741 139 18339643455795422508", "7226269 152 18201721786095310922" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 73251, 10, -2 }, { 1379, 10, -2 }, { 631, 10, -2 }, { 189, 10, -2 }, { 313, 10, -1 }, { 357, 10, -2 }, { -83, 10, -2 }, { 272, 10, -2 }, { -3, 10, -2 }, { -656, 10, -2 }, { 237, 10, -2 }, { -177, 10, -2 }, { -181, 10, -2 }, { -68, 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 { 1567199, 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 { 4074, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 239, 204, 216, 34, 236, 142, 223, 257, 190, 263, 173, 109, 211, 96, 208, 70, 81, 256, 137, 228, 205, 23, 82, 73, 245, 259, 53, 21, 249, 108, 202, 227, 138, 206, 143, 84, 170, 58, 88, 106, 212, 30, 119, 93, 191, 117, 134, 199, 240, 51, 248, 213, 136, 174, 67, 22, 52, 139, 188, 157, 83, 178, 225, 254, 114, 103, 126, 9, 153, 255, 200, 37, 189, 210, 130, 149, 140, 207, 27, 224, 131, 151, 75, 160, 214, 115, 125, 57, 244, 92, 16, 68, 217, 235, 47, 56, 155, 238, 220, 2, 19, 122, 192, 231, 120, 260, 74, 185, 177, 20, 40, 54, 198, 167, 141, 258, 150, 183, 35, 166, 63, 121, 5, 215, 10, 128, 102, 209, 91, 182, 179, 59, 145, 193, 98, 221, 29, 233, 33, 85, 39, 253, 184, 78, 252, 133, 99, 55, 262, 175, 112, 71, 148, 46, 12, 48, 194, 163, 42, 61, 176, 261, 110, 13, 94, 50, 218, 219, 146, 247, 222, 187, 95, 237, 229, 181, 4, 168, 8, 100, 129, 38, 196, 3, 97, 203, 118, 7, 230, 36, 132, 154, 158, 156, 28, 18, 90, 60, 113, 197, 147, 32, 172, 246, 26, 127, 66, 201, 86, 6, 105, 144, 107, 226, 80, 164, 101, 77, 171, 232, 87, 135, 186, 161, 64, 152, 72, 89, 250, 165, 180, 123, 251, 162, 111, 242, 69, 116, 76, 241, 25, 44, 243, 65, 79, 14, 11, 43, 234, 24, 49, 17, 62, 104, 159, 124, 41, 45, 169, 195, 15 } } } } }, 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 { "45", "1 1.33", "10 -0.42", "11 -0.62", "12 0.42", "14 0.11", "15 0.57", "16 0.3", "17 0.5", "2 -0.65", "20 0.48", "21 -0.14", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.3", "26 -0.15", "27 -0.15", "29 0.44", "3 -0.65", "31 -0.04", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.16", "36 0.16", "37 -0.15", "38 -0.01", "4 -0.57", "5 -0.28", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.85", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.66", "8 -0.23", "9 0.31" } }, { 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 { "11", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 13 18 19 hydrophobe", "5 5 31 34 37 38 rings", "5 8 9 10 22 25 rings", "6 11 30 32 33 35 36 rings", "6 21 23 24 26 27 28 rings", "7 1 6 7 12 14 15 16 rings" } } }, count { heavy-atom 38, 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 2 } } }