PC-Compounds ::= { { id { id cid 60193784 }, 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 }, element { s, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 29, 29, 30, 31, 31, 31 }, aid2 { 26, 29, 17, 23, 52, 28, 31, 10, 11, 17, 12, 16, 22, 15, 21, 44, 26, 30, 10, 11, 12, 13, 32, 33, 34, 35, 36, 37, 15, 20, 17, 18, 19, 38, 16, 23, 39, 19, 40, 41, 42, 43, 21, 24, 25, 26, 45, 46, 47, 48, 27, 49, 28, 50, 28, 51, 30, 53, 54, 55, 56, 57 }, order { single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 6, top 15, bottom 23, below 39, parity clockwise, 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 }, conformers { { x { { -5462, 10, -3 }, { 28656, 10, -4 }, { -2991, 10, -3 }, { 36444, 10, -4 }, { 1673, 10, -3 }, { -24053, 10, -4 }, { -5793, 10, -4 }, { -45529, 10, -4 }, { 1143, 10, -4 }, { 13303, 10, -4 }, { 4797, 10, -4 }, { -12245, 10, -4 }, { 2108, 10, -4 }, { 38228, 10, -4 }, { -9168, 10, -4 }, { -22765, 10, -4 }, { 27428, 10, -4 }, { 52205, 10, -4 }, { 48867, 10, -4 }, { 12796, 10, -4 }, { 7538, 10, -4 }, { -27715, 10, -4 }, { -25832, 10, -4 }, { 26352, 10, -4 }, { 15221, 10, -4 }, { -41951, 10, -4 }, { 3413, 10, -3 }, { 28634, 10, -4 }, { -65951, 10, -4 }, { -59292, 10, -4 }, { 30242, 10, -4 }, { 10995, 10, -4 }, { 2094, 10, -3 }, { 6965, 10, -4 }, { -1819, 10, -4 }, { -14075, 10, -4 }, { -11403, 10, -4 }, { 35091, 10, -4 }, { -3009, 10, -3 }, { 58195, 10, -4 }, { 54351, 10, -4 }, { 48717, 10, -4 }, { 52596, 10, -4 }, { -12092, 10, -4 }, { -21023, 10, -4 }, { -26918, 10, -4 }, { -3417, 10, -3 }, { -17202, 10, -4 }, { 3085, 10, -3 }, { 10365, 10, -4 }, { 44582, 10, -4 }, { -31889, 10, -4 }, { -76579, 10, -4 }, { -64046, 10, -4 }, { 37885, 10, -4 }, { 22241, 10, -4 }, { 26829, 10, -4 } }, y { { -153, 10, -2 }, { -35802, 10, -4 }, { 22053, 10, -4 }, { 44396, 10, -4 }, { -24959, 10, -4 }, { -9196, 10, -4 }, { 23403, 10, -4 }, { 163, 10, -4 }, { -12741, 10, -4 }, { -19513, 10, -4 }, { -20321, 10, -4 }, { -16944, 10, -4 }, { 2761, 10, -4 }, { -35095, 10, -4 }, { 10323, 10, -4 }, { 5407, 10, -4 }, { -3203, 10, -3 }, { -3736, 10, -3 }, { -24835, 10, -4 }, { 11309, 10, -4 }, { 24302, 10, -4 }, { -12211, 10, -4 }, { 8557, 10, -4 }, { 9622, 10, -4 }, { 356, 10, -2 }, { -8338, 10, -4 }, { 20845, 10, -4 }, { 33632, 10, -4 }, { -6286, 10, -4 }, { 1329, 10, -4 }, { 57227, 10, -4 }, { -27353, 10, -4 }, { -12902, 10, -4 }, { -14203, 10, -4 }, { -2856, 10, -3 }, { -27675, 10, -4 }, { -15684, 10, -4 }, { -41149, 10, -4 }, { 10894, 10, -4 }, { -44842, 10, -4 }, { -36371, 10, -4 }, { -15563, 10, -4 }, { -23897, 10, -4 }, { 31265, 10, -4 }, { -732, 10, -3 }, { -23002, 10, -4 }, { 2444, 10, -4 }, { 6974, 10, -4 }, { -234, 10, -4 }, { 45272, 10, -4 }, { 19472, 10, -4 }, { 2389, 10, -3 }, { -6955, 10, -4 }, { 7958, 10, -4 }, { 64609, 10, -4 }, { 5813, 10, -3 }, { 59673, 10, -4 } }, z { { -85, 10, -4 }, { 17032, 10, -4 }, { -25594, 10, -4 }, { 8612, 10, -4 }, { 634, 10, -4 }, { -7666, 10, -4 }, { -4265, 10, -4 }, { 1853, 10, -3 }, { -5576, 10, -4 }, { -12341, 10, -4 }, { 7435, 10, -4 }, { -12176, 10, -4 }, { -4253, 10, -4 }, { -4409, 10, -4 }, { -6321, 10, -4 }, { -10064, 10, -4 }, { 5421, 10, -4 }, { 557, 10, -4 }, { -7003, 10, -4 }, { -636, 10, -4 }, { -791, 10, -4 }, { 6163, 10, -4 }, { -24751, 10, -4 }, { 2859, 10, -4 }, { 2261, 10, -4 }, { 9164, 10, -4 }, { 5936, 10, -4 }, { 5622, 10, -4 }, { 9107, 10, -4 }, { 18481, 10, -4 }, { 8118, 10, -4 }, { -19627, 10, -4 }, { -1652, 10, -3 }, { 16241, 10, -4 }, { 1027, 10, -3 }, { -10748, 10, -4 }, { -23056, 10, -4 }, { -12861, 10, -4 }, { -3996, 10, -4 }, { -4496, 10, -4 }, { 11126, 10, -4 }, { -142, 10, -3 }, { -17129, 10, -4 }, { -5094, 10, -4 }, { 13348, 10, -4 }, { 8049, 10, -4 }, { -28383, 10, -4 }, { -31315, 10, -4 }, { 325, 10, -3 }, { 1884, 10, -4 }, { 8602, 10, -4 }, { -34935, 10, -4 }, { 7277, 10, -4 }, { 25583, 10, -4 }, { 10767, 10, -4 }, { 15544, 10, -4 }, { -1999, 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 "03967BF800000001" }, { 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 { 78409, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66151, 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 { "10006869 2 17917718963976416129", "10074138 170 17112110964216350058", "10411042 1 18267870484602848518", "1100329 8 17906449931072952020", "11227688 84 17980469067204562927", "11297750 10 18114460059701200509", "11578080 2 17822290120201553045", "12107183 9 18126299545375042433", "12293681 160 17109568901833721741", "12788726 201 17329690043145207548", "12988421 55 17908965940316604704", "13140716 1 18123188167353620816", "13383668 251 18339631343233683275", "13540713 4 18114447995196062493", "13785724 45 18200044923630948134", "14363568 33 18410856560209547240", "14444916 359 18193843876099231172", "14739800 52 17489584619112819721", "14787075 74 18041857099016375522", "14790565 3 17979077411521192169", "14849402 71 18340781406668263642", "14955137 171 18197787608778840918", "15081414 286 18341604911519591330", "15420108 30 18058448866897116679", "15775530 1 18042667464939538533", "15927050 60 18053950829484535582", "17980427 26 18199466752054785708", "1813 80 18058460798226730718", "18393751 57 17832985332162353697", "20028762 73 17187852454510127926", "20101258 96 18124314900547402978", "20642791 268 17844544214437106859", "21049683 271 18261408736201554334", "21304253 13 18269001881982901667", "21639891 77 17973439910530698900", "21927370 108 18197787587736651130", "22182313 1 17895179009781435055", "244849 19 18041266713296391463", "249999 5 18339647861693325331", "25223398 141 17098624454118823637", "3411729 13 18200040658617412971", "5171179 24 18335413539841855741", "5265222 85 17974573799763274868", "552612 73 18114467756166784429", "6086070 43 18341331068573405501", "6371380 46 18053396675983040096", "6669772 16 18268147746606590716", "9896288 288 17328586632177770234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60428, 10, -2 }, { 1128, 10, -2 }, { 632, 10, -2 }, { 162, 10, -2 }, { 1373, 10, -2 }, { 53, 10, -1 }, { 57, 10, -2 }, { -524, 10, -2 }, { -456, 10, -2 }, { -1403, 10, -2 }, { -155, 10, -2 }, { 196, 10, -2 }, { 24, 10, -2 }, { 156, 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 { 1313867, 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 { 3359, 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, 26, 9, 21, 17, 25, 24, 12, 8, 23, 7, 18, 14, 13, 22, 5, 6, 19, 16, 15, 10, 3, 4, 11, 20, 2 } } } } }, 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 { "42", "1 -0.08", "10 0.22", "11 0.22", "12 0.27", "13 -0.16", "14 -0.1", "15 -0.33", "16 0.45", "17 0.63", "18 -0.2", "19 -0.2", "2 -0.57", "21 -0.15", "22 0.45", "23 0.28", "24 -0.15", "25 -0.15", "26 0.2", "27 -0.15", "28 0.08", "29 -0.11", "3 -0.68", "30 0.08", "31 0.28", "38 0.1", "4 -0.36", "40 0.1", "41 0.1", "42 0.1", "43 0.1", "44 0.27", "49 0.15", "5 -0.51", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "6 -0.81", "7 0.03", "8 -0.57", "9 0.16" } }, { 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 { 78, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "4 5 9 10 11 rings", "5 1 8 26 29 30 rings", "5 7 13 15 20 21 rings", "6 20 21 24 25 27 28 rings", "6 6 9 12 13 15 16 rings" } } }, count { heavy-atom 31, 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 } } }