PC-Compounds ::= { { id { id cid 59973088 }, 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 }, element { s, s, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 20, 21, 21, 22, 23, 23, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 13, 17, 25, 26, 15, 19, 37, 19, 20, 10, 27, 13, 15, 16, 14, 20, 31, 22, 24, 26, 26, 41, 42, 14, 29, 15, 30, 18, 19, 18, 32, 33, 21, 22, 23, 34, 24, 35, 36, 25, 38, 28, 39, 40, 43, 44, 45 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 8, bottom 14, below 29, parity any, type tetrahedral }, tetrahedral { center 14, above 9, top 13, bottom 15, below 30, parity any, type tetrahedral }, planar { left 10, ltop -1, lbottom 7, right 22, rtop 24, rbottom 20, parity opposite, type planar } }, 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 }, conformers { { x { { 21607, 10, -4 }, { -64617, 10, -4 }, { 12718, 10, -4 }, { 38055, 10, -4 }, { 5143, 10, -3 }, { -17868, 10, -4 }, { -18299, 10, -4 }, { 23142, 10, -4 }, { -8978, 10, -4 }, { -30252, 10, -4 }, { -41897, 10, -4 }, { -56548, 10, -4 }, { 14828, 10, -4 }, { 3446, 10, -4 }, { 1325, 10, -3 }, { 36598, 10, -4 }, { 37537, 10, -4 }, { 43664, 10, -4 }, { 43015, 10, -4 }, { -18288, 10, -4 }, { 57902, 10, -4 }, { -30241, 10, -4 }, { 63999, 10, -4 }, { -41992, 10, -4 }, { -53444, 10, -4 }, { -53312, 10, -4 }, { -1914, 10, -3 }, { -6315, 10, -4 }, { 13255, 10, -4 }, { 1245, 10, -4 }, { -11026, 10, -4 }, { 44245, 10, -4 }, { 36076, 10, -4 }, { 63737, 10, -4 }, { 74711, 10, -4 }, { 5887, 10, -3 }, { 42066, 10, -4 }, { -55819, 10, -4 }, { -27651, 10, -4 }, { -20589, 10, -4 }, { -50154, 10, -4 }, { -65485, 10, -4 }, { -467, 10, -3 }, { 2298, 10, -4 }, { -6616, 10, -4 } }, y { { 285, 10, -4 }, { 10758, 10, -4 }, { 2229, 10, -3 }, { 6209, 10, -4 }, { 2021, 10, -3 }, { -5979, 10, -4 }, { -26691, 10, -4 }, { 6651, 10, -4 }, { 3332, 10, -4 }, { -19772, 10, -4 }, { 13392, 10, -4 }, { 31834, 10, -4 }, { -1093, 10, -4 }, { 8695, 10, -4 }, { 14146, 10, -4 }, { 507, 10, -3 }, { -7334, 10, -4 }, { -1739, 10, -4 }, { 11512, 10, -4 }, { -3434, 10, -4 }, { -4425, 10, -4 }, { -8055, 10, -4 }, { -7777, 10, -4 }, { 988, 10, -4 }, { -2214, 10, -4 }, { 19422, 10, -4 }, { -39312, 10, -4 }, { -46968, 10, -4 }, { -11371, 10, -4 }, { 16356, 10, -4 }, { 453, 10, -3 }, { -57, 10, -2 }, { -18145, 10, -4 }, { -3486, 10, -4 }, { -9556, 10, -4 }, { -9322, 10, -4 }, { 10207, 10, -4 }, { -11213, 10, -4 }, { -44929, 10, -4 }, { -37861, 10, -4 }, { 37289, 10, -4 }, { 36136, 10, -4 }, { -48376, 10, -4 }, { -41392, 10, -4 }, { -56767, 10, -4 } }, z { { -25756, 10, -4 }, { 7454, 10, -4 }, { 14226, 10, -4 }, { 2403, 10, -3 }, { 1186, 10, -3 }, { -19555, 10, -4 }, { 3488, 10, -4 }, { -31, 10, -4 }, { 73, 10, -4 }, { 589, 10, -3 }, { -4592, 10, -4 }, { -6625, 10, -4 }, { -9071, 10, -4 }, { -5459, 10, -4 }, { 5309, 10, -4 }, { 1098, 10, -4 }, { -21078, 10, -4 }, { -8252, 10, -4 }, { 12688, 10, -4 }, { -7625, 10, -4 }, { -7438, 10, -4 }, { 284, 10, -4 }, { 3866, 10, -4 }, { 1486, 10, -4 }, { 8471, 10, -4 }, { -2117, 10, -4 }, { 9923, 10, -4 }, { 7457, 10, -4 }, { -557, 10, -3 }, { -13019, 10, -4 }, { 9968, 10, -4 }, { -29586, 10, -4 }, { -20017, 10, -4 }, { -16551, 10, -4 }, { 3854, 10, -4 }, { 13284, 10, -4 }, { 32039, 10, -4 }, { 13969, 10, -4 }, { 5909, 10, -4 }, { 20689, 10, -4 }, { -12309, 10, -4 }, { -4484, 10, -4 }, { -3277, 10, -4 }, { 11284, 10, -4 }, { 123, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03931DE000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 656928, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66286, 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 { "10940486 97 18116447014118457828", "11045977 3 18272936050862404742", "11089746 13 14908175352767975552", "11578080 2 16952555712747431948", "11796584 16 18408048407823957086", "12236239 1 17167870750614545860", "12422481 6 17096360640663867095", "13402501 40 18131350782838780065", "13726171 33 17830491544894822916", "15238133 3 18335711528530463749", "15348495 7 18342174522513621272", "15361156 5 18202007663634864668", "15537594 2 17095234835241134386", "15927050 60 18410291389869875571", "17349148 13 13542468686999823477", "19026451 147 11239703193700216258", "20511986 3 14907610134902971629", "20554085 129 18335984165160232957", "20567600 254 18336261259418092445", "21033648 29 18410578366762450313", "21133410 52 15535863834047973518", "21279426 13 18197225745683773631", "212916 134 18408322177349289591", "23522609 53 16154860953822637077", "23559900 14 18411987988013606724", "2838139 119 16988842748837789969", "3298306 158 18339369574057602111", "3411729 13 17896322399048541643", "4015057 19 17275097362486352337", "4073 2 18338516464972070818", "4325135 7 12540701426571632361", "508706 21 18339083816777100331", "5104073 3 17560793385768782186", "5265222 85 18189354501012791614", "5385378 56 18192442866398622875", "59755656 520 18408318891900047807", "602551 16 18261954167067822698", "6371380 46 18412259519597630120", "7226269 152 18272373044705468545" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52967, 10, -2 }, { 1514, 10, -2 }, { 345, 10, -2 }, { 176, 10, -2 }, { 352, 10, -2 }, { 502, 10, -2 }, { -48, 10, -2 }, { -724, 10, -2 }, { 223, 10, -2 }, { 402, 10, -2 }, { 146, 10, -2 }, { -221, 10, -2 }, { -23, 10, -2 }, { 191, 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 { 10982, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3048, 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, 50, 83, 39, 22, 77, 90, 9, 59, 43, 66, 19, 67, 56, 55, 26, 52, 3, 53, 79, 81, 62, 40, 86, 51, 36, 78, 57, 8, 2, 76, 18, 54, 44, 73, 33, 94, 29, 21, 10, 41, 20, 42, 92, 46, 27, 85, 87, 48, 7, 72, 16, 25, 89, 23, 74, 68, 49, 64, 32, 30, 60, 47, 12, 63, 38, 5, 88, 17, 82, 13, 75, 45, 58, 6, 35, 24, 70, 80, 31, 15, 65, 91, 28, 69, 34, 93, 14, 4, 11, 37, 71, 61, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.45", "10 -0.51", "11 -0.57", "12 -0.88", "13 0.44", "14 0.28", "15 0.58", "16 0.12", "17 0.37", "18 -0.14", "19 0.71", "2 -0.08", "20 0.63", "21 -0.15", "22 0.54", "23 -0.3", "24 0.14", "25 -0.11", "26 0.46", "27 0.28", "3 -0.57", "31 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "38 0.15", "4 -0.65", "41 0.4", "42 0.4", "5 -0.57", "6 -0.57", "7 -0.22", "8 -0.39", "9 -0.65" } }, { 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 { 86, 10, -1 } }, { 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 { "13", "1 10 acceptor", "1 12 donor", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "3 11 12 26 cation", "3 4 5 19 anion", "4 8 13 14 15 rings", "5 2 11 24 25 26 rings", "6 1 8 13 16 17 18 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } } }