PC-Compounds ::= { { id { id cid 51360352 }, 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 }, element { s, o, n, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 21, 28, 19, 13, 14, 15, 10, 18, 19, 19, 20, 48, 8, 17, 24, 9, 17, 9, 11, 12, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 16, 17, 43, 21, 44, 45, 20, 22, 23, 46, 47, 25, 49, 26, 50, 27, 51, 52, 26, 53, 54, 29, 30, 55, 56, 57, 31, 58, 32, 59, 33, 60, 33, 61, 62 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 3, top 16, bottom 17, below 43, 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 }, conformers { { x { { -30046, 10, -4 }, { 2423, 10, -3 }, { -8296, 10, -4 }, { 32931, 10, -4 }, { 47355, 10, -4 }, { -39503, 10, -4 }, { -34867, 10, -4 }, { -47757, 10, -4 }, { -44879, 10, -4 }, { 20864, 10, -4 }, { 13403, 10, -4 }, { 11751, 10, -4 }, { 85, 10, -4 }, { -1518, 10, -4 }, { -2119, 10, -3 }, { -1962, 10, -3 }, { -31692, 10, -4 }, { 45914, 10, -4 }, { 33522, 10, -4 }, { 54732, 10, -4 }, { -32436, 10, -4 }, { 5042, 10, -3 }, { 68372, 10, -4 }, { -39739, 10, -4 }, { 64241, 10, -4 }, { 73117, 10, -4 }, { -32671, 10, -4 }, { -32591, 10, -4 }, { -38952, 10, -4 }, { -19853, 10, -4 }, { -32415, 10, -4 }, { -13316, 10, -4 }, { -19597, 10, -4 }, { 23467, 10, -4 }, { 19606, 10, -4 }, { 11425, 10, -4 }, { 9617, 10, -4 }, { 16779, 10, -4 }, { -5041, 10, -4 }, { 2264, 10, -4 }, { 1017, 10, -4 }, { -768, 10, -3 }, { -24806, 10, -4 }, { -17193, 10, -4 }, { -11588, 10, -4 }, { -34959, 10, -4 }, { -41023, 10, -4 }, { 51318, 10, -4 }, { 43771, 10, -4 }, { 75175, 10, -4 }, { -35637, 10, -4 }, { -50276, 10, -4 }, { 68233, 10, -4 }, { 83805, 10, -4 }, { -32198, 10, -4 }, { -42396, 10, -4 }, { -24774, 10, -4 }, { -48956, 10, -4 }, { -1488, 10, -3 }, { -3731, 10, -3 }, { -3341, 10, -4 }, { -14508, 10, -4 } }, y { { 54105, 10, -4 }, { -23255, 10, -4 }, { 696, 10, -3 }, { -1506, 10, -4 }, { -18341, 10, -4 }, { -2155, 10, -4 }, { 14212, 10, -4 }, { -3729, 10, -4 }, { 6311, 10, -4 }, { 5989, 10, -4 }, { 56, 10, -3 }, { 5824, 10, -4 }, { 7804, 10, -4 }, { 12884, 10, -4 }, { 13485, 10, -4 }, { 28853, 10, -4 }, { 8792, 10, -4 }, { 3736, 10, -4 }, { -15371, 10, -4 }, { -667, 10, -3 }, { 36098, 10, -4 }, { 16542, 10, -4 }, { -4846, 10, -4 }, { -11332, 10, -4 }, { 18645, 10, -4 }, { 8068, 10, -4 }, { -24348, 10, -4 }, { 56642, 10, -4 }, { -34158, 10, -4 }, { -26574, 10, -4 }, { -46195, 10, -4 }, { -38608, 10, -4 }, { -4842, 10, -3 }, { 1643, 10, -3 }, { 1683, 10, -4 }, { -10178, 10, -4 }, { -4443, 10, -4 }, { 10698, 10, -4 }, { 3097, 10, -4 }, { 18139, 10, -4 }, { 23447, 10, -4 }, { 12086, 10, -4 }, { 10889, 10, -4 }, { 32332, 10, -4 }, { 32142, 10, -4 }, { 33376, 10, -4 }, { 33444, 10, -4 }, { -27388, 10, -4 }, { 24789, 10, -4 }, { -12979, 10, -4 }, { -655, 10, -3 }, { -13318, 10, -4 }, { 28584, 10, -4 }, { 10023, 10, -4 }, { 67358, 10, -4 }, { 52901, 10, -4 }, { 51728, 10, -4 }, { -32587, 10, -4 }, { -19082, 10, -4 }, { -53839, 10, -4 }, { -40343, 10, -4 }, { -57792, 10, -4 } }, z { { 9776, 10, -4 }, { -4782, 10, -4 }, { 3942, 10, -4 }, { -707, 10, -4 }, { -5347, 10, -4 }, { -1791, 10, -4 }, { -15241, 10, -4 }, { -12233, 10, -4 }, { -20425, 10, -4 }, { 1756, 10, -4 }, { 13948, 10, -4 }, { -10513, 10, -4 }, { 15982, 10, -4 }, { -7672, 10, -4 }, { 6217, 10, -4 }, { 6042, 10, -4 }, { -371, 10, -3 }, { -493, 10, -4 }, { -3735, 10, -4 }, { -3353, 10, -4 }, { 10218, 10, -4 }, { 1945, 10, -4 }, { -3921, 10, -4 }, { 93, 10, -2 }, { 1425, 10, -4 }, { -1474, 10, -4 }, { 6439, 10, -4 }, { -7934, 10, -4 }, { -1234, 10, -4 }, { 11469, 10, -4 }, { -3877, 10, -4 }, { 8828, 10, -4 }, { 1154, 10, -4 }, { 3833, 10, -4 }, { 22927, 10, -4 }, { 12916, 10, -4 }, { -13726, 10, -4 }, { -1896, 10, -3 }, { 2446, 10, -3 }, { 18885, 10, -4 }, { -6218, 10, -4 }, { -16697, 10, -4 }, { 16237, 10, -4 }, { -4064, 10, -4 }, { 12721, 10, -4 }, { 20523, 10, -4 }, { 3985, 10, -4 }, { -7576, 10, -4 }, { 4187, 10, -4 }, { -6151, 10, -4 }, { 1823, 10, -3 }, { 1166, 10, -3 }, { 3283, 10, -4 }, { -1806, 10, -4 }, { -10075, 10, -4 }, { -10995, 10, -4 }, { -13773, 10, -4 }, { -5175, 10, -4 }, { 17548, 10, -4 }, { -9841, 10, -4 }, { 12758, 10, -4 }, { -898, 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 "030FB26000000001" }, { 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 { 805583, 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 { 50849, 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 { "10290309 65 17831585266764830092", "10462674 296 17409640395768752166", "10675989 125 17402898817083522320", "11135609 187 18190171296787586341", "11227688 84 17840294850792606837", "11434127 23 18341889671492188908", "12788726 201 18408879633854787177", "13402501 40 18341898544979764635", "13631057 29 18339924938876992010", "14114206 34 18196344053580825335", "14251757 5 18335137656406786203", "14363568 33 17183362044937703051", "14394314 77 18339368565046054499", "14659021 117 18341323461864259065", "14790565 3 18050572837531781465", "15064986 266 18341624667646648217", "15082195 135 18041856124828251220", "15400415 2 18122911927947884016", "15439362 3 17255685192994339305", "15463212 79 17967246473074304603", "15927050 60 17909551654329287465", "16114785 44 18271254803210923697", "20511986 3 17386270044090885538", "21796203 349 17541135337587400563", "22956985 138 17475230679406619857", "23559900 14 18340198712787528136", "255183 313 18198088944353975793", "27425 322 18053386500472059557", "283562 15 18339638941827265265", "3380486 145 18193294098219085603", "4073 2 18411986832651560080", "463206 1 17975987771130999683", "5283173 99 18261671562667583762", "550186 72 18194689400155979484", "563151 97 18121210992392514885", "9862886 166 18411699932730624226" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64224, 10, -2 }, { 1445, 10, -2 }, { 695, 10, -2 }, { 125, 10, -2 }, { 2904, 10, -2 }, { 264, 10, -2 }, { -1, 10, -1 }, { 156, 10, -2 }, { -264, 10, -2 }, { -1383, 10, -2 }, { 8, 10, -1 }, { -127, 10, -2 }, { 4, 10, -1 }, { 56, 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 { 1365671, 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 { 3613, 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, 112, 57, 154, 23, 145, 116, 186, 113, 183, 60, 122, 69, 130, 125, 79, 182, 188, 29, 166, 127, 173, 22, 126, 135, 161, 84, 162, 76, 35, 100, 85, 54, 121, 104, 120, 185, 165, 58, 38, 78, 110, 179, 134, 6, 142, 95, 151, 140, 56, 80, 98, 136, 39, 108, 128, 62, 63, 89, 94, 133, 178, 168, 81, 159, 15, 55, 184, 172, 191, 149, 171, 41, 115, 40, 32, 123, 45, 181, 114, 99, 176, 74, 143, 67, 24, 174, 97, 13, 163, 71, 111, 26, 109, 50, 93, 101, 59, 37, 65, 82, 132, 138, 153, 175, 25, 187, 16, 117, 164, 96, 66, 53, 83, 48, 34, 169, 21, 105, 12, 118, 106, 119, 131, 91, 150, 129, 11, 2, 147, 157, 20, 44, 18, 88, 180, 70, 103, 49, 77, 190, 4, 144, 31, 47, 10, 167, 42, 33, 170, 7, 30, 158, 64, 3, 52, 72, 189, 92, 27, 46, 51, 61, 8, 160, 156, 146, 102, 68, 9, 137, 86, 5, 141, 19, 90, 17, 139, 36, 155, 28, 87, 14, 73, 152, 148, 177, 124, 75, 43, 107 } } } } }, 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 { "39", "1 -0.46", "10 0.3", "13 0.27", "14 0.27", "15 0.45", "17 0.01", "18 0.12", "19 0.69", "2 -0.57", "20 0.12", "21 0.23", "22 -0.15", "23 -0.15", "24 0.4", "25 -0.15", "26 -0.15", "27 -0.14", "28 0.23", "29 -0.15", "3 -0.81", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.48", "48 0.37", "49 0.15", "5 -0.55", "50 0.15", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 0.31", "60 0.15", "61 0.15", "62 0.15", "7 -0.34", "8 -0.42" } }, { 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 { 92, 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 { "10", "1 2 acceptor", "1 28 hydrophobe", "1 3 cation", "1 5 donor", "3 6 7 17 cation", "5 4 5 18 19 20 rings", "5 6 7 8 9 17 rings", "6 18 20 22 23 25 26 rings", "6 27 29 30 31 32 33 rings", "6 3 10 11 12 13 14 rings" } } }, count { heavy-atom 33, 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 } } }