PC-Compounds ::= { { id { id cid 69287670 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22 }, aid2 { 16, 21, 18, 41, 21, 5, 6, 7, 8, 9, 11, 10, 12, 23, 24, 25, 26, 27, 28, 13, 29, 14, 30, 15, 31, 17, 32, 16, 19, 18, 20, 16, 33, 18, 34, 35, 36, 37, 38, 39, 40, 22, 42, 43, 44 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -39431, 10, -4 }, { 54302, 10, -4 }, { -50107, 10, -4 }, { 1018, 10, -3 }, { -3397, 10, -4 }, { 21834, 10, -4 }, { 8023, 10, -4 }, { 1265, 10, -3 }, { -7531, 10, -4 }, { 24589, 10, -4 }, { -11358, 10, -4 }, { 29972, 10, -4 }, { -19626, 10, -4 }, { 35481, 10, -4 }, { -23451, 10, -4 }, { -27586, 10, -4 }, { 40864, 10, -4 }, { 43619, 10, -4 }, { -23899, 10, -4 }, { 38287, 10, -4 }, { -50457, 10, -4 }, { -62958, 10, -4 }, { -794, 10, -4 }, { 16617, 10, -4 }, { 6451, 10, -4 }, { 4743, 10, -4 }, { 22094, 10, -4 }, { 13435, 10, -4 }, { -1348, 10, -4 }, { 18266, 10, -4 }, { -8648, 10, -4 }, { 28281, 10, -4 }, { -296, 10, -2 }, { 47125, 10, -4 }, { -15713, 10, -4 }, { -27133, 10, -4 }, { -32128, 10, -4 }, { 48213, 10, -4 }, { 37837, 10, -4 }, { 31018, 10, -4 }, { 58743, 10, -4 }, { -64631, 10, -4 }, { -71496, 10, -4 }, { -62087, 10, -4 } }, y { { 11428, 10, -4 }, { 18046, 10, -4 }, { -6748, 10, -4 }, { -16674, 10, -4 }, { -8968, 10, -4 }, { -7484, 10, -4 }, { -26857, 10, -4 }, { -25932, 10, -4 }, { -603, 10, -4 }, { 192, 10, -3 }, { -10453, 10, -4 }, { -828, 10, -3 }, { 6275, 10, -4 }, { 10523, 10, -4 }, { -3574, 10, -4 }, { 479, 10, -3 }, { 324, 10, -4 }, { 9725, 10, -4 }, { 15179, 10, -4 }, { 2052, 10, -3 }, { 4365, 10, -4 }, { 12478, 10, -4 }, { -33146, 10, -4 }, { -33584, 10, -4 }, { -21843, 10, -4 }, { -3344, 10, -3 }, { -31413, 10, -4 }, { -2031, 10, -3 }, { 613, 10, -4 }, { 2628, 10, -4 }, { -16776, 10, -4 }, { -15399, 10, -4 }, { -4765, 10, -4 }, { -403, 10, -4 }, { 17061, 10, -4 }, { 24926, 10, -4 }, { 10585, 10, -4 }, { 18804, 10, -4 }, { 3068, 10, -3 }, { 19919, 10, -4 }, { 16031, 10, -4 }, { 14505, 10, -4 }, { 6841, 10, -4 }, { 21809, 10, -4 } }, z { { 4789, 10, -4 }, { -5103, 10, -4 }, { -5391, 10, -4 }, { 592, 10, -4 }, { 1688, 10, -4 }, { -862, 10, -4 }, { -11233, 10, -4 }, { 13019, 10, -4 }, { -8681, 10, -4 }, { 9065, 10, -4 }, { 13046, 10, -4 }, { -12165, 10, -4 }, { -7692, 10, -4 }, { 7694, 10, -4 }, { 14035, 10, -4 }, { 3665, 10, -4 }, { -13537, 10, -4 }, { -3607, 10, -4 }, { -18889, 10, -4 }, { 18422, 10, -4 }, { -275, 10, -4 }, { 1422, 10, -4 }, { -9448, 10, -4 }, { -12328, 10, -4 }, { -20854, 10, -4 }, { 14203, 10, -4 }, { 11872, 10, -4 }, { 22396, 10, -4 }, { -17539, 10, -4 }, { 17881, 10, -4 }, { 21419, 10, -4 }, { -20167, 10, -4 }, { 22917, 10, -4 }, { -22391, 10, -4 }, { -25921, 10, -4 }, { -15085, 10, -4 }, { -24457, 10, -4 }, { 22714, 10, -4 }, { 14362, 10, -4 }, { 26593, 10, -4 }, { -13517, 10, -4 }, { 12029, 10, -4 }, { -2445, 10, -4 }, { -4198, 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 "04213EF600000001" }, { 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 { 773553, 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 { 25372, 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 18408892841048241308", "10366900 7 18261399931349746609", "10498660 4 18342177786462055712", "10906281 52 17604448335535117173", "12236239 1 16415483722561057560", "12403259 415 17895189939966723031", "12633257 1 17240201062064253873", "12730499 353 18343030981684023755", "12788726 201 15939820866206615354", "12892183 10 15140947449067694020", "12969540 114 18411972568585109639", "13009979 54 16197631857612445790", "13134695 92 17761747604336470450", "13140716 1 17459766997565300181", "13533116 47 13406794410993766697", "13955234 65 18199188399562146283", "14211702 104 9870591306863495845", "14341114 176 15864066568627204232", "14341114 328 15936699245774635532", "14366163 111 17775564234558708785", "14528608 73 18201998824628773941", "14787075 74 18333730234726491565", "15342168 16 18341891947730273220", "15527383 91 12324239477627350814", "15885798 251 8790889583572468679", "17349148 13 16153430524076766631", "17980427 23 16878515655856828615", "1813 80 16840804348623909470", "18186145 218 18201715159218657900", "19141452 34 8574421011762126217", "19862831 5 16630522942646601922", "20397935 70 12612757895497271849", "21033648 29 18338515361002257368", "21524375 3 18410292519266335258", "21618674 25 18186524289104846003", "221357 26 17846505794472798760", "22149856 69 17169857500572382281", "22854114 59 18260831488180541933", "23557571 272 18042145257167641491", "23559900 14 17241342264960983130", "25 1 18201725055002772766", "2637199 183 17704075088069277382", "3004659 81 13973691615907325732", "3060560 45 17989208110096192374", "3082319 5 15841557383689117072", "314173 41 11527943465482418830", "34797466 226 17775287158288067653", "350125 39 17823698568747970626", "4072396 5 15936407811058526025", "427121 178 18260828198573274834", "463206 1 11023827249598344964", "474 4 18410296933996680900", "495365 180 18335416820669817338", "5104073 3 17604995793784406961", "5374978 207 16443067179531276917", "53794403 172 18123188171412140280", "59755656 520 18408600392277517942", "621550 34 18261673654300774455", "633830 44 17846492634323362029", "6442390 28 18410575123455584318", "6913067 236 17822275912697442823", "7097593 13 15574980759565150056", "7808743 9 18042974366497460468", "81228 2 17832706056145614458", "8988823 20 13695875847826073455" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43514, 10, -2 }, { 1129, 10, -2 }, { 224, 10, -2 }, { 158, 10, -2 }, { 87, 10, -1 }, { 89, 10, -2 }, { 3, 10, -2 }, { -753, 10, -2 }, { -53, 10, -2 }, { -168, 10, -2 }, { 23, 10, -2 }, { -67, 10, -2 }, { -15, 10, -2 }, { 91, 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 { 926824, 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 { 2436, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 150, 80, 26, 148, 126, 114, 96, 73, 22, 145, 55, 19, 143, 107, 36, 54, 3, 141, 52, 37, 65, 123, 132, 85, 12, 79, 78, 151, 83, 45, 59, 62, 61, 6, 100, 124, 44, 9, 94, 16, 138, 136, 70, 47, 106, 24, 77, 146, 18, 76, 25, 5, 69, 93, 119, 140, 43, 142, 103, 104, 120, 129, 139, 56, 4, 29, 11, 39, 121, 17, 149, 153, 133, 42, 8, 109, 48, 116, 98, 74, 89, 32, 137, 13, 125, 95, 23, 51, 97, 40, 135, 90, 15, 20, 147, 144, 71, 82, 84, 105, 53, 27, 152, 7, 122, 86, 31, 68, 88, 60, 30, 21, 92, 58, 127, 112, 81, 108, 134, 14, 75, 41, 118, 130, 101, 10, 57, 49, 28, 33, 117, 64, 110, 67, 128, 35, 99, 115, 102, 2, 87, 111, 50, 34, 113, 63, 66, 91, 131, 46, 72, 38 } } } } }, 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 { "27", "1 -0.23", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.14", "15 -0.15", "16 0.08", "17 -0.15", "18 0.08", "19 0.14", "2 -0.53", "20 0.14", "21 0.66", "22 0.06", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 0.29", "41 0.45", "5 -0.14", "6 -0.14", "9 -0.15" } }, { 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 { 4, 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 { "5", "1 2 donor", "1 3 acceptor", "3 4 7 8 hydrophobe", "6 5 9 11 13 15 16 rings", "6 6 10 12 14 17 18 rings" } } }, count { heavy-atom 22, 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 } } }