PC-Compounds ::= { { id { id cid 60167911 }, 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 }, element { f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33 }, aid2 { 34, 34, 34, 16, 17, 47, 14, 17, 14, 25, 32, 33, 9, 11, 12, 35, 10, 13, 14, 15, 36, 37, 38, 39, 40, 41, 19, 42, 21, 43, 18, 44, 45, 20, 23, 24, 21, 46, 25, 29, 48, 26, 27, 28, 26, 49, 27, 50, 51, 52, 53, 30, 31, 54, 55, 56, 32, 57, 33, 58, 34, 59 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, 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 }, conformers { { x { { -59202, 10, -4 }, { -63022, 10, -4 }, { -42983, 10, -4 }, { 26882, 10, -4 }, { 29897, 10, -4 }, { 47648, 10, -4 }, { -60899, 10, -4 }, { 17496, 10, -4 }, { 23825, 10, -4 }, { 33175, 10, -4 }, { 20816, 10, -4 }, { 2247, 10, -4 }, { 20175, 10, -4 }, { 37124, 10, -4 }, { 38874, 10, -4 }, { 18565, 10, -4 }, { 33865, 10, -4 }, { 4664, 10, -4 }, { 25873, 10, -4 }, { 44484, 10, -4 }, { 35222, 10, -4 }, { -21342, 10, -4 }, { -4077, 10, -4 }, { 401, 10, -4 }, { 51073, 10, -4 }, { -17078, 10, -4 }, { -12602, 10, -4 }, { -34832, 10, -4 }, { 48833, 10, -4 }, { -37548, 10, -4 }, { -45135, 10, -4 }, { -50629, 10, -4 }, { -57876, 10, -4 }, { -53915, 10, -4 }, { 21204, 10, -4 }, { 16587, 10, -4 }, { 31657, 10, -4 }, { 16801, 10, -4 }, { -2788, 10, -4 }, { -1948, 10, -4 }, { -253, 10, -4 }, { 12915, 10, -4 }, { 46179, 10, -4 }, { 18264, 10, -4 }, { 22977, 10, -4 }, { 2303, 10, -3 }, { 26196, 10, -4 }, { 39657, 10, -4 }, { -846, 10, -4 }, { 7051, 10, -4 }, { 59558, 10, -4 }, { -23436, 10, -4 }, { -15567, 10, -4 }, { 41159, 10, -4 }, { 58057, 10, -4 }, { 5086, 10, -3 }, { -29774, 10, -4 }, { -4377, 10, -3 }, { -66275, 10, -4 } }, y { { -21361, 10, -4 }, { -22762, 10, -4 }, { -26264, 10, -4 }, { 30136, 10, -4 }, { 6991, 10, -4 }, { -3942, 10, -4 }, { 4948, 10, -4 }, { -20496, 10, -4 }, { -24536, 10, -4 }, { -16399, 10, -4 }, { -30242, 10, -4 }, { -18821, 10, -4 }, { -36748, 10, -4 }, { -3757, 10, -4 }, { -20474, 10, -4 }, { 31286, 10, -4 }, { 18669, 10, -4 }, { 26677, 10, -4 }, { -40824, 10, -4 }, { 19825, 10, -4 }, { -32687, 10, -4 }, { 18051, 10, -4 }, { 34841, 10, -4 }, { 14201, 10, -4 }, { 807, 10, -3 }, { 30529, 10, -4 }, { 9888, 10, -4 }, { 13578, 10, -4 }, { 3271, 10, -3 }, { 11, 10, -4 }, { 22835, 10, -4 }, { -3752, 10, -4 }, { 1805, 10, -3 }, { -18228, 10, -4 }, { -1075, 10, -3 }, { -402, 10, -2 }, { -31342, 10, -4 }, { -26525, 10, -4 }, { -28309, 10, -4 }, { -14883, 10, -4 }, { -11816, 10, -4 }, { -43271, 10, -4 }, { -14255, 10, -4 }, { 41818, 10, -4 }, { 25947, 10, -4 }, { -50332, 10, -4 }, { 3752, 10, -3 }, { -3586, 10, -3 }, { 44554, 10, -4 }, { 7774, 10, -4 }, { 7843, 10, -4 }, { 37095, 10, -4 }, { 236, 10, -4 }, { 36572, 10, -4 }, { 31546, 10, -4 }, { 4014, 10, -3 }, { -7532, 10, -4 }, { 33521, 10, -4 }, { 2485, 10, -3 } }, z { { -1567, 10, -3 }, { 5632, 10, -4 }, { -2045, 10, -4 }, { 1026, 10, -4 }, { 3143, 10, -4 }, { -8942, 10, -4 }, { -3199, 10, -4 }, { -14227, 10, -4 }, { -1298, 10, -4 }, { 51, 10, -2 }, { -25665, 10, -4 }, { -13003, 10, -4 }, { 4367, 10, -4 }, { -542, 10, -4 }, { 17162, 10, -4 }, { 12812, 10, -4 }, { -233, 10, -3 }, { 10008, 10, -4 }, { 1643, 10, -3 }, { -11067, 10, -4 }, { 22827, 10, -4 }, { 4758, 10, -4 }, { 283, 10, -3 }, { 14562, 10, -4 }, { -14043, 10, -4 }, { 206, 10, -4 }, { 11938, 10, -4 }, { 2038, 10, -4 }, { -17064, 10, -4 }, { 654, 10, -4 }, { 806, 10, -4 }, { -1937, 10, -4 }, { -1792, 10, -4 }, { -3476, 10, -4 }, { -17566, 10, -4 }, { -2396, 10, -3 }, { -26813, 10, -4 }, { -35157, 10, -4 }, { -10859, 10, -4 }, { -22325, 10, -4 }, { -4978, 10, -4 }, { -406, 10, -4 }, { 22286, 10, -4 }, { 15878, 10, -4 }, { 21327, 10, -4 }, { 20843, 10, -4 }, { -5887, 10, -4 }, { 32219, 10, -4 }, { -826, 10, -4 }, { 2027, 10, -3 }, { -20808, 10, -4 }, { -5671, 10, -4 }, { 15951, 10, -4 }, { -23852, 10, -4 }, { -2286, 10, -3 }, { -9278, 10, -4 }, { 1234, 10, -4 }, { 2051, 10, -4 }, { -2773, 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 "039616E700000001" }, { 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 { 1094634, 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 { 45814, 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 { "10622 236 17827630349446206122", "11966995 16 18121193628467914215", "131258 38 18338504292845317646", "13150687 139 18267324148369049004", "13383661 66 17414746398564904526", "1361 2 18190184674893814772", "14068700 675 17900814951935891154", "14117953 113 17911235018877926997", "144659 178 18048875199926525442", "15183329 4 18271526378304081001", "15250474 111 18338795611533350481", "15264996 151 18261109678024255547", "15264996 154 18336265661401900754", "15799311 1 18271261456035857585", "16993438 75 17753062870909816042", "17138139 8 18057884843270053460", "19026451 147 18190176781191616474", "19315092 285 17532075129804236954", "19319366 153 18263076777309278702", "1979834 28 17488170509451805887", "21133410 52 18262787477340803954", "21133410 62 18191570038454754383", "23559900 14 17843407276000083623", "25222932 49 18272086140541702644", "3004659 81 18339361838367515880", "404807 78 17534356818137151123", "4394409 98 17107894341598572765", "444735 86 18339068393691367567", "4573279 79 15650392856352850210", "463206 1 18412829079210658704", "474144 1 18410288073937805834", "4756261 7 18192401162456486522", "5309563 4 18342177790936708729", "57527573 199 10742704207409279094", "5776283 40 17764037152644594412", "6823239 73 17843976836129615798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65796, 10, -2 }, { 1383, 10, -2 }, { 577, 10, -2 }, { 176, 10, -2 }, { 1973, 10, -2 }, { 113, 10, -2 }, { -18, 10, -2 }, { 296, 10, -2 }, { -314, 10, -2 }, { -378, 10, -2 }, { 6, 10, -1 }, { -228, 10, -2 }, { 118, 10, -2 }, { -301, 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 { 1441755, 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 { 3579, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 6, 13, 61, 76, 109, 57, 58, 44, 114, 56, 78, 100, 87, 51, 39, 67, 62, 82, 59, 69, 71, 27, 25, 80, 34, 37, 50, 68, 60, 74, 101, 96, 53, 91, 63, 29, 92, 54, 10, 55, 105, 49, 36, 90, 103, 14, 89, 15, 94, 26, 98, 45, 16, 75, 52, 84, 18, 112, 22, 102, 108, 85, 65, 31, 19, 41, 9, 111, 35, 7, 20, 110, 33, 66, 70, 2, 5, 48, 46, 64, 88, 28, 43, 107, 42, 73, 79, 113, 17, 8, 11, 81, 86, 4, 47, 95, 77, 30, 104, 106, 21, 93, 99, 12, 3, 72, 38, 83, 32, 23, 24, 40, 97 } } } } }, 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 -0.34", "13 -0.15", "14 0.62", "15 -0.15", "16 0.51", "17 0.41", "18 -0.14", "19 -0.15", "2 -0.34", "20 -0.14", "21 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "27 -0.15", "29 0.14", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.17", "33 0.16", "34 1.16", "4 -0.87", "42 0.15", "43 0.15", "46 0.15", "47 0.4", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "7 -0.62", "8 0.14", "9 -0.14" } }, { 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 { 7, 10, 0 } }, { 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 { "9", "1 4 donor", "1 7 acceptor", "3 4 5 17 cation", "3 5 6 14 cation", "3 8 11 12 hydrophobe", "6 18 22 23 24 26 27 rings", "6 5 6 14 17 20 25 rings", "6 7 28 30 31 32 33 rings", "6 9 10 13 15 19 21 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }