PC-Compounds ::= { { id { id cid 62309684 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 14, 16, 15, 36, 15, 7, 8, 11, 9, 10, 12, 14, 17, 9, 22, 23, 10, 24, 25, 26, 27, 28, 29, 13, 15, 30, 14, 31, 32, 33, 34, 35, 17, 18, 19, 20, 37, 21, 38, 21, 39, 40 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, 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, double, single, single } }, stereo { tetrahedral { center 11, above 4, top 13, bottom 15, below 30, 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 }, conformers { { x { { 26311, 10, -4 }, { -47175, 10, -4 }, { -52032, 10, -4 }, { -32847, 10, -4 }, { -529, 10, -3 }, { 25046, 10, -4 }, { -2181, 10, -3 }, { -28557, 10, -4 }, { -9585, 10, -4 }, { -16326, 10, -4 }, { -445, 10, -2 }, { 6351, 10, -4 }, { -55945, 10, -4 }, { 19018, 10, -4 }, { -48388, 10, -4 }, { 38784, 10, -4 }, { 36403, 10, -4 }, { 49876, 10, -4 }, { 4546, 10, -3 }, { 58684, 10, -4 }, { 56524, 10, -4 }, { -19012, 10, -4 }, { -24512, 10, -4 }, { -36321, 10, -4 }, { -2624, 10, -3 }, { -1576, 10, -4 }, { -11975, 10, -4 }, { -19081, 10, -4 }, { -13225, 10, -4 }, { -42204, 10, -4 }, { 7735, 10, -4 }, { 5027, 10, -4 }, { -57335, 10, -4 }, { -65384, 10, -4 }, { -546, 10, -2 }, { -4958, 10, -3 }, { 51626, 10, -4 }, { 43867, 10, -4 }, { 67333, 10, -4 }, { 63482, 10, -4 } }, y { { -14265, 10, -4 }, { 24795, 10, -4 }, { 16611, 10, -4 }, { -3598, 10, -4 }, { -12195, 10, -4 }, { -1105, 10, -4 }, { 6073, 10, -4 }, { -16495, 10, -4 }, { 704, 10, -4 }, { -21868, 10, -4 }, { 1524, 10, -4 }, { -17319, 10, -4 }, { -847, 10, -3 }, { -10278, 10, -4 }, { 1478, 10, -3 }, { -278, 10, -3 }, { 3293, 10, -4 }, { 612, 10, -4 }, { 13104, 10, -4 }, { 10351, 10, -4 }, { 16529, 10, -4 }, { 841, 10, -3 }, { 15511, 10, -4 }, { -24135, 10, -4 }, { -15616, 10, -4 }, { 8133, 10, -4 }, { -201, 10, -4 }, { -24244, 10, -4 }, { -31236, 10, -4 }, { 3133, 10, -4 }, { -28018, 10, -4 }, { -16574, 10, -4 }, { -12146, 10, -4 }, { -3701, 10, -4 }, { -17039, 10, -4 }, { 33507, 10, -4 }, { -417, 10, -3 }, { 17994, 10, -4 }, { 13124, 10, -4 }, { 24082, 10, -4 } }, z { { -9803, 10, -4 }, { -9651, 10, -4 }, { 10982, 10, -4 }, { 445, 10, -4 }, { 2031, 10, -4 }, { 12344, 10, -4 }, { 47, 10, -4 }, { -5102, 10, -4 }, { 757, 10, -3 }, { 2408, 10, -4 }, { -6737, 10, -4 }, { 9232, 10, -4 }, { -5758, 10, -4 }, { 5146, 10, -4 }, { -545, 10, -4 }, { -6666, 10, -4 }, { 57, 10, -2 }, { -1458, 10, -3 }, { 10286, 10, -4 }, { -9809, 10, -4 }, { 2459, 10, -4 }, { -10318, 10, -4 }, { 4911, 10, -4 }, { -4006, 10, -4 }, { -15804, 10, -4 }, { 6644, 10, -4 }, { 18256, 10, -4 }, { 12775, 10, -4 }, { -2383, 10, -4 }, { -1736, 10, -3 }, { 7135, 10, -4 }, { 20108, 10, -4 }, { 448, 10, -3 }, { -8665, 10, -4 }, { -12436, 10, -4 }, { -5839, 10, -4 }, { -24169, 10, -4 }, { 19854, 10, -4 }, { -15779, 10, -4 }, { 6007, 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 "03B6C53400000001" }, { 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 { 412544, 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 { 45802, 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 { "10378564 45 18130793309368938582", "10498660 4 18412544288703746880", "10670039 82 18186806842540458316", "10692045 39 17313654954992865562", "11069576 57 15553617179917856748", "11796584 16 10375606875312954342", "12236239 1 17240758532203778146", "12390115 104 18342746187366993377", "12596602 18 12973605542875259940", "12633257 1 14273747273579555810", "12670543 26 17988931054725017158", "12730499 353 18272097105984014490", "12892183 10 13190326968606712182", "14123256 34 10447927312654351196", "1420 369 10087638204187179364", "14251751 18 8358258141910277868", "14251764 38 18119530096679781532", "14341114 328 16226053296723372560", "14528608 73 18343861125763006780", "14790565 3 17912090452179231409", "14848178 5 10519979357530943169", "15183329 4 17632302241651729306", "15188451 53 10953748828440724017", "15210252 30 18410294735691389720", "15348495 7 11891336460614098079", "15575132 122 18260828147113282589", "17959699 21 18411418401639341706", "18222031 100 12103846756948578434", "19377110 9 16877667889594737971", "193927 3 10447923996759756831", "200 152 15267350621284943034", "20281389 69 18259698999683214376", "20374829 77 10592045760604733067", "20645477 56 18411703205416472123", "20645477 70 17060347318559900294", "21065199 12 11891324370692810902", "21637258 2 12751245770667404132", "22061861 79 16415483752705106060", "221357 26 17561367292236354680", "22289505 5 18060139851920265104", "22393880 68 17560795571901939510", "23402655 69 18201719552780505402", "23557571 272 18269283515604779422", "23559900 14 18058445396484764302", "26918003 58 11891327651810461287", "2767999 5 17967809470472501196", "2838139 119 18410285926443744924", "2916195 48 18409165532231171624", "3004659 81 18340769239706869922", "312425 54 11242238641522225813", "316301 35 9511472108743287412", "3472631 163 18261675960481850164", "34797466 226 17775290516277175540", "351380 3 12607408801286800967", "3680242 22 18040995125097369736", "4028521 119 18342459252964830706", "4259306 186 14476969982082386126", "465052 167 11959727221938401461", "474 4 17675927616189231250", "5104073 3 18186802452656718131", "5283173 99 18343865506645849809", "542803 24 18040716969792372306", "543368 44 18410009953504776205", "59682541 52 17203048478668266572", "59755656 520 17458345251837576786", "7808743 9 18334010613974702498", "7970288 3 11312058738225421620", "960060 61 16056876914472375984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40934, 10, -2 }, { 1525, 10, -2 }, { 213, 10, -2 }, { 118, 10, -2 }, { 8, 10, -1 }, { 21, 10, -2 }, { 7, 10, -2 }, { 876, 10, -2 }, { 345, 10, -2 }, { 164, 10, -2 }, { -1, 10, -2 }, { -85, 10, -2 }, { 7, 10, -2 }, { 32, 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 { 855308, 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 { 2343, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 89, 16, 44, 54, 39, 64, 81, 63, 52, 91, 72, 88, 58, 33, 65, 93, 98, 90, 51, 47, 83, 74, 11, 78, 55, 99, 69, 87, 45, 36, 53, 26, 5, 85, 32, 92, 48, 20, 40, 80, 56, 25, 46, 28, 50, 21, 42, 61, 17, 15, 59, 34, 62, 60, 84, 73, 35, 57, 24, 77, 7, 49, 76, 27, 66, 30, 19, 18, 43, 82, 38, 79, 71, 4, 41, 96, 37, 14, 13, 86, 97, 6, 3, 23, 29, 95, 8, 10, 12, 70, 75, 68, 31, 67, 22, 9, 2, 94 } } } } }, 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 { "25", "1 -0.08", "10 0.27", "11 0.33", "12 0.45", "14 0.2", "15 0.66", "16 0.04", "17 0.23", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "3 -0.57", "36 0.5", "37 0.15", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "5 -0.81", "6 -0.57", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 52, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 acceptor", "3 2 3 15 anion", "5 1 6 14 16 17 rings", "6 16 17 18 19 20 21 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 21, 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 1 } } }