PC-Compounds ::= { { id { id cid 70784819 }, 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 }, element { 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 5, 7, 10, 6, 8, 12, 15, 16, 19, 6, 9, 26, 11, 8, 27, 28, 29, 30, 14, 31, 32, 15, 13, 33, 13, 34, 35, 36, 37, 38, 17, 18, 20, 18, 39, 40, 41, 42, 43, 21, 22, 23, 44, 24, 45, 25, 46, 25, 47, 48 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 9, below 26, 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 }, conformers { { x { { -9957, 10, -4 }, { -18138, 10, -4 }, { -33761, 10, -4 }, { 15047, 10, -4 }, { -32106, 10, -4 }, { -39246, 10, -4 }, { -15957, 10, -4 }, { -20515, 10, -4 }, { -3945, 10, -3 }, { -8248, 10, -4 }, { -51631, 10, -4 }, { -42326, 10, -4 }, { -5358, 10, -3 }, { -3245, 10, -3 }, { 5399, 10, -4 }, { 26582, 10, -4 }, { 10856, 10, -4 }, { 24257, 10, -4 }, { 13231, 10, -4 }, { 38671, 10, -4 }, { 50428, 10, -4 }, { 38575, 10, -4 }, { 6209, 10, -3 }, { 50236, 10, -4 }, { 61993, 10, -4 }, { -31869, 10, -4 }, { -21737, 10, -4 }, { -5496, 10, -4 }, { -20789, 10, -4 }, { -13872, 10, -4 }, { -49713, 10, -4 }, { -40265, 10, -4 }, { -58534, 10, -4 }, { -39759, 10, -4 }, { -62227, 10, -4 }, { -22842, 10, -4 }, { -38636, 10, -4 }, { -31037, 10, -4 }, { 5765, 10, -4 }, { 31377, 10, -4 }, { 1082, 10, -3 }, { 5062, 10, -4 }, { 22339, 10, -4 }, { 50689, 10, -4 }, { 29565, 10, -4 }, { 71243, 10, -4 }, { 50171, 10, -4 }, { 71073, 10, -4 } }, y { { -20908, 10, -4 }, { -5988, 10, -4 }, { 16817, 10, -4 }, { -4336, 10, -4 }, { -7205, 10, -4 }, { 597, 10, -3 }, { 2596, 10, -4 }, { 16793, 10, -4 }, { -18201, 10, -4 }, { -13712, 10, -4 }, { 9964, 10, -4 }, { 27455, 10, -4 }, { 23459, 10, -4 }, { -31563, 10, -4 }, { -13211, 10, -4 }, { -6613, 10, -4 }, { -21269, 10, -4 }, { -17094, 10, -4 }, { 5854, 10, -4 }, { 1096, 10, -4 }, { -524, 10, -3 }, { 14868, 10, -4 }, { 2196, 10, -4 }, { 22304, 10, -4 }, { 15968, 10, -4 }, { -9962, 10, -4 }, { -1681, 10, -4 }, { 2729, 10, -4 }, { 22832, 10, -4 }, { 21574, 10, -4 }, { -19162, 10, -4 }, { -15708, 10, -4 }, { 3776, 10, -4 }, { 36931, 10, -4 }, { 29617, 10, -4 }, { -31839, 10, -4 }, { -39398, 10, -4 }, { -34274, 10, -4 }, { -2928, 10, -3 }, { -21319, 10, -4 }, { 15267, 10, -4 }, { 3019, 10, -4 }, { 6768, 10, -4 }, { -15962, 10, -4 }, { 19995, 10, -4 }, { -2736, 10, -4 }, { 33023, 10, -4 }, { 21758, 10, -4 } }, z { { 15237, 10, -4 }, { -806, 10, -4 }, { -3643, 10, -4 }, { 3998, 10, -4 }, { 3893, 10, -4 }, { 2796, 10, -4 }, { -12587, 10, -4 }, { -9566, 10, -4 }, { -3804, 10, -4 }, { 5403, 10, -4 }, { 7481, 10, -4 }, { -3261, 10, -4 }, { 3608, 10, -4 }, { -2337, 10, -4 }, { 0, 10, 0 }, { -3046, 10, -4 }, { -9748, 10, -4 }, { -11675, 10, -4 }, { 14135, 10, -4 }, { -1163, 10, -4 }, { 286, 10, -3 }, { -337, 10, -3 }, { 4677, 10, -4 }, { -1553, 10, -4 }, { 247, 10, -3 }, { 14519, 10, -4 }, { -20864, 10, -4 }, { -15702, 10, -4 }, { -18691, 10, -4 }, { -2278, 10, -4 }, { -44, 10, -4 }, { -14455, 10, -4 }, { 13047, 10, -4 }, { -7799, 10, -4 }, { 5643, 10, -4 }, { -7543, 10, -4 }, { -6859, 10, -4 }, { 8167, 10, -4 }, { -14929, 10, -4 }, { -18636, 10, -4 }, { 9141, 10, -4 }, { 20814, 10, -4 }, { 20102, 10, -4 }, { 4656, 10, -4 }, { -6649, 10, -4 }, { 7815, 10, -4 }, { -3303, 10, -4 }, { 3879, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0438173300000002" }, { 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 { 557955, 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 { 40689, 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 { "10 15 18260554419703393513", "10411042 1 17834114530604521099", "10493431 412 18335987472137598109", "10595046 47 18336542845594720362", "11101153 10 18122341551826826221", "11595378 159 16950553347042563252", "12107183 9 18190449460202282242", "12403259 118 18338227280423471160", "12403259 415 18343312478662903342", "12403260 363 18262796414444157238", "12596602 18 15574723520735865340", "12633257 1 17240767323875076940", "12670546 56 17822561794432158658", "13103583 49 12324521978705476925", "13402501 40 18410011022577606080", "14251764 38 18263648531671571132", "14251764 75 18125729981067165505", "14950920 106 13479433642725392533", "15196674 1 18410574011406785548", "17349148 13 14057009308060934456", "17980427 23 18187087294718548558", "18608769 82 18341053008396265283", "20715895 44 18340207393253997728", "21236236 1 18410854403856526239", "21304303 282 13769856410893004079", "23227448 37 18411702088861989053", "23402539 116 18260260884595652638", "23559900 14 18199470965898367510", "2838139 119 18342168956194106268", "2916195 48 18408604738409517633", "3472631 163 18337952294873488509", "350125 39 18199750409043700043", "3680242 22 18261957323921656736", "4073 2 18114468946210237914", "5104073 3 18187367597090410243", "5283173 99 18412263952114682058", "5718773 13 8213843869956801073", "5969126 39 18199180879712682223", "6700243 42 17551834659261932470", "7808743 9 18409726253429096705", "9981440 41 18334017211050426666" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49368, 10, -2 }, { 1393, 10, -2 }, { 305, 10, -2 }, { 105, 10, -2 }, { 996, 10, -2 }, { 23, 10, -2 }, { -4, 10, -2 }, { -896, 10, -2 }, { -138, 10, -2 }, { -295, 10, -2 }, { 34, 10, -2 }, { -1, 10, -1 }, { 15, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1079437, 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 { 2677, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 13, 22, 17, 9, 7, 30, 12, 20, 23, 11, 24, 21, 19, 18, 4, 25, 1, 6, 10, 27, 26, 3, 14, 28, 8, 31, 15, 29, 32, 16, 5 } } } } }, 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 { "33", "1 -0.57", "10 0.71", "11 -0.15", "12 -0.3", "13 -0.15", "15 -0.24", "16 -0.2", "17 -0.15", "18 -0.15", "19 0.26", "2 -0.66", "20 0.05", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 0.05", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 0.05", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.48", "6 -0.33", "7 0.3", "8 0.26" } }, { 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 { 48, 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 { "8", "1 1 acceptor", "1 14 hydrophobe", "1 3 cation", "1 4 cation", "5 3 6 11 12 13 rings", "5 4 15 16 17 18 rings", "6 2 3 5 6 7 8 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 } } }