PC-Compounds ::= { { id { id cid 60193890 }, 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 }, element { 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, 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, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 17, 22, 57, 23, 29, 32, 9, 10, 17, 12, 14, 23, 13, 21, 25, 9, 10, 11, 12, 33, 34, 35, 36, 13, 16, 37, 38, 14, 22, 39, 18, 19, 20, 40, 21, 24, 18, 41, 42, 20, 43, 44, 45, 46, 26, 47, 48, 27, 28, 49, 50, 51, 52, 29, 53, 30, 54, 55, 29, 56, 31, 58, 59, 60, 61, 62, 63, 64, 65 }, order { double, single, single, double, 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, double, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 14, above 6, top 22, bottom 13, below 39, parity counterclockwise, 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 }, conformers { { x { { 29465, 10, -4 }, { -48193, 10, -4 }, { -32774, 10, -4 }, { 27646, 10, -4 }, { 15978, 10, -4 }, { -25568, 10, -4 }, { -1261, 10, -3 }, { -1087, 10, -4 }, { 3484, 10, -4 }, { 11666, 10, -4 }, { -2032, 10, -4 }, { -13885, 10, -4 }, { -14431, 10, -4 }, { -27674, 10, -4 }, { 50763, 10, -4 }, { 7775, 10, -4 }, { 27659, 10, -4 }, { 38498, 10, -4 }, { 63891, 10, -4 }, { 61276, 10, -4 }, { 813, 10, -4 }, { -34327, 10, -4 }, { -34231, 10, -4 }, { 2177, 10, -3 }, { -23134, 10, -4 }, { 72, 10, -2 }, { -45944, 10, -4 }, { 28267, 10, -4 }, { 21077, 10, -4 }, { -54358, 10, -4 }, { -66708, 10, -4 }, { 19726, 10, -4 }, { 4725, 10, -4 }, { -196, 10, -3 }, { 102, 10, -2 }, { 18273, 10, -4 }, { -13969, 10, -4 }, { -14572, 10, -4 }, { -34113, 10, -4 }, { 49005, 10, -4 }, { 40576, 10, -4 }, { 34798, 10, -4 }, { 70873, 10, -4 }, { 64169, 10, -4 }, { 59817, 10, -4 }, { 66469, 10, -4 }, { -33178, 10, -4 }, { -30365, 10, -4 }, { 27641, 10, -4 }, { -20974, 10, -4 }, { -32785, 10, -4 }, { -23372, 10, -4 }, { 1142, 10, -4 }, { -42216, 10, -4 }, { -52178, 10, -4 }, { 39063, 10, -4 }, { -52251, 10, -4 }, { -48348, 10, -4 }, { -57637, 10, -4 }, { -63906, 10, -4 }, { -72439, 10, -4 }, { -73224, 10, -4 }, { 26556, 10, -4 }, { 14754, 10, -4 }, { 12689, 10, -4 } }, y { { 29977, 10, -4 }, { -5974, 10, -4 }, { 3157, 10, -3 }, { -50707, 10, -4 }, { 20486, 10, -4 }, { 10339, 10, -4 }, { -2438, 10, -3 }, { 10294, 10, -4 }, { 17939, 10, -4 }, { 15375, 10, -4 }, { -5112, 10, -4 }, { 1571, 10, -3 }, { -11033, 10, -4 }, { -4423, 10, -4 }, { 3326, 10, -3 }, { -14947, 10, -4 }, { 26012, 10, -4 }, { 26896, 10, -4 }, { 31096, 10, -4 }, { 2464, 10, -3 }, { -27047, 10, -4 }, { -8571, 10, -4 }, { 19318, 10, -4 }, { -15099, 10, -4 }, { -34273, 10, -4 }, { -39207, 10, -4 }, { 13364, 10, -4 }, { -27196, 10, -4 }, { -39063, 10, -4 }, { 24324, 10, -4 }, { 18957, 10, -4 }, { -62523, 10, -4 }, { 12026, 10, -4 }, { 27143, 10, -4 }, { 23383, 10, -4 }, { 7817, 10, -4 }, { 26662, 10, -4 }, { 12471, 10, -4 }, { -7259, 10, -4 }, { 43163, 10, -4 }, { 16813, 10, -4 }, { 32924, 10, -4 }, { 39372, 10, -4 }, { 24704, 10, -4 }, { 1391, 10, -3 }, { 28594, 10, -4 }, { -19249, 10, -4 }, { -3098, 10, -4 }, { -6, 10, -1 }, { -40844, 10, -4 }, { -29517, 10, -4 }, { -39994, 10, -4 }, { -48144, 10, -4 }, { 6758, 10, -4 }, { 7628, 10, -4 }, { -27231, 10, -4 }, { -8644, 10, -4 }, { 30001, 10, -4 }, { 31454, 10, -4 }, { 12073, 10, -4 }, { 2718, 10, -3 }, { 13616, 10, -4 }, { -70814, 10, -4 }, { -64856, 10, -4 }, { -6198, 10, -3 } }, z { { 15731, 10, -4 }, { -17932, 10, -4 }, { 901, 10, -4 }, { 7099, 10, -4 }, { -247, 10, -4 }, { -5366, 10, -4 }, { -163, 10, -3 }, { -6012, 10, -4 }, { 6657, 10, -4 }, { -13107, 10, -4 }, { -387, 10, -3 }, { -12653, 10, -4 }, { -3945, 10, -4 }, { -583, 10, -3 }, { -671, 10, -4 }, { -1106, 10, -4 }, { 423, 10, -3 }, { -6178, 10, -4 }, { -7611, 10, -4 }, { 568, 10, -3 }, { 152, 10, -4 }, { -18946, 10, -4 }, { 974, 10, -4 }, { 622, 10, -4 }, { -542, 10, -4 }, { 2873, 10, -4 }, { 8384, 10, -4 }, { 3353, 10, -4 }, { 4433, 10, -4 }, { 14685, 10, -4 }, { 21785, 10, -4 }, { 8085, 10, -4 }, { 15777, 10, -4 }, { 8976, 10, -4 }, { -20433, 10, -4 }, { -17414, 10, -4 }, { -12658, 10, -4 }, { -23099, 10, -4 }, { 2529, 10, -4 }, { 3361, 10, -4 }, { -9951, 10, -4 }, { -14551, 10, -4 }, { -7901, 10, -4 }, { -1635, 10, -3 }, { 587, 10, -3 }, { 14324, 10, -4 }, { -21015, 10, -4 }, { -27558, 10, -4 }, { -102, 10, -4 }, { 7924, 10, -4 }, { 124, 10, -3 }, { -985, 10, -3 }, { 3636, 10, -4 }, { 16285, 10, -4 }, { 1512, 10, -4 }, { 4646, 10, -4 }, { -26355, 10, -4 }, { 21899, 10, -4 }, { 7016, 10, -4 }, { 29822, 10, -4 }, { 26181, 10, -4 }, { 14796, 10, -4 }, { 10211, 10, -4 }, { -1393, 10, -4 }, { 16461, 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 "03967C6200000001" }, { 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 { 841752, 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 { 56006, 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 { "10165383 225 18340495542499681825", "1100329 8 18269275672888488610", "11049842 53 18044401493951277300", "11135609 187 18263910172584209253", "12788726 201 17471029432275416492", "13140716 1 18409169930404607994", "13540713 5 18201709614795674277", "138480 1 18049432652848600654", "14114211 68 17899733135536211054", "14363568 33 18120378657335741622", "14400156 96 18263376824136956077", "14444916 359 18336839641031070964", "14790565 3 18409728491450150408", "14866123 147 18122344846478062386", "14955137 171 17906460926737498707", "15042514 8 17254273948123472306", "15230672 131 18335421301660422436", "15324884 4 17387406849125408781", "15439362 3 18263351517276486365", "15927050 60 18341337755188606471", "16090146 7 18118400885136544933", "19319366 153 18341622515974054081", "20642791 35 18199481990857259908", "21133665 82 18341334500943261412", "21796203 349 17763213261641212747", "249999 5 18338243647916537121", "25147074 1 18131060512275060101", "283562 15 18053375789287261975", "3383291 50 18049715523531433674", "3411729 13 18341060626903688393", "469060 322 17332817045545768266", "5385378 56 18339371781201410889", "563151 74 18267328502858868569", "57527295 17 17560518512262417900", "79837 15 18120936367687570482", "9896288 288 18196383730262313267", "9981440 41 18263076772365289682" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62012, 10, -2 }, { 1155, 10, -2 }, { 752, 10, -2 }, { 136, 10, -2 }, { 49, 10, -2 }, { 1185, 10, -2 }, { -2, 10, -2 }, { -1655, 10, -2 }, { 328, 10, -2 }, { -814, 10, -2 }, { 261, 10, -2 }, { 178, 10, -2 }, { -6, 10, -1 }, { -268, 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 { 1331238, 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 { 3455, 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, 11, 10, 29, 15, 6, 8, 21, 30, 27, 14, 17, 22, 33, 18, 19, 36, 3, 23, 35, 20, 13, 37, 31, 25, 16, 26, 34, 12, 4, 9, 32, 7, 28, 5, 2, 24 } } } } }, 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 { "38", "1 -0.57", "10 0.22", "11 -0.16", "12 0.3", "13 -0.33", "14 0.48", "15 -0.19", "17 0.57", "18 0.16", "19 -0.2", "2 -0.68", "20 -0.2", "21 -0.15", "22 0.28", "23 0.57", "24 -0.15", "25 0.26", "26 -0.15", "27 0.06", "28 -0.15", "29 0.08", "3 -0.57", "32 0.28", "4 -0.36", "40 0.1", "43 0.1", "44 0.1", "45 0.1", "46 0.1", "49 0.15", "5 -0.51", "53 0.15", "56 0.15", "57 0.4", "6 -0.66", "7 0.05", "8 0.16", "9 0.22" } }, { 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 { 98, 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 2 donor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 7 cation", "4 5 8 9 10 rings", "5 7 11 13 16 21 rings", "6 16 21 24 26 28 29 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }