PC-Compounds ::= { { id { id cid 53383423 }, 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, 63, 64, 65 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 11, 17, 31, 37, 8, 12, 17, 9, 11, 39, 10, 13, 32, 36, 10, 11, 38, 14, 15, 16, 18, 13, 19, 21, 40, 41, 42, 43, 44, 45, 46, 47, 48, 20, 22, 23, 24, 49, 26, 27, 25, 50, 29, 51, 30, 52, 25, 53, 54, 28, 55, 33, 56, 32, 34, 31, 57, 31, 58, 33, 59, 35, 60, 36, 61, 62, 63, 64, 65 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 10, bottom 11, below 38, 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, 63, 64, 65 }, conformers { { x { { 3595, 10, -4 }, { -16278, 10, -4 }, { 35942, 10, -4 }, { 927, 10, -4 }, { -579, 10, -4 }, { 28479, 10, -4 }, { -48451, 10, -4 }, { 5114, 10, -4 }, { -3224, 10, -4 }, { 19635, 10, -4 }, { 2612, 10, -4 }, { 10943, 10, -4 }, { 2444, 10, -3 }, { -6403, 10, -4 }, { -15201, 10, -4 }, { 9157, 10, -4 }, { -11981, 10, -4 }, { 23966, 10, -4 }, { 7811, 10, -4 }, { -21516, 10, -4 }, { 34471, 10, -4 }, { 18051, 10, -4 }, { 33908, 10, -4 }, { 17896, 10, -4 }, { 31226, 10, -4 }, { -2986, 10, -3 }, { -22263, 10, -4 }, { -38997, 10, -4 }, { 22076, 10, -4 }, { 37932, 10, -4 }, { 32016, 10, -4 }, { -39811, 10, -4 }, { -31348, 10, -4 }, { -47514, 10, -4 }, { -56427, 10, -4 }, { -56497, 10, -4 }, { 46154, 10, -4 }, { -1091, 10, -4 }, { -995, 10, -4 }, { 1971, 10, -4 }, { -8467, 10, -4 }, { -15165, 10, -4 }, { -1325, 10, -3 }, { -23966, 10, -4 }, { -17958, 10, -4 }, { 18076, 10, -4 }, { 7843, 10, -4 }, { 11313, 10, -4 }, { -2399, 10, -4 }, { 4494, 10, -3 }, { 10345, 10, -4 }, { 38553, 10, -4 }, { 15297, 10, -4 }, { 39073, 10, -4 }, { -29276, 10, -4 }, { -1582, 10, -3 }, { 17441, 10, -4 }, { 45692, 10, -4 }, { -31733, 10, -4 }, { -47256, 10, -4 }, { -63083, 10, -4 }, { -63251, 10, -4 }, { 55565, 10, -4 }, { 42882, 10, -4 }, { 48033, 10, -4 } }, y { { -15284, 10, -4 }, { -33924, 10, -4 }, { 49819, 10, -4 }, { -19999, 10, -4 }, { 737, 10, -3 }, { -13002, 10, -4 }, { 19615, 10, -4 }, { -6417, 10, -4 }, { 10962, 10, -4 }, { -3553, 10, -4 }, { -5499, 10, -4 }, { -30191, 10, -4 }, { -26282, 10, -4 }, { 25938, 10, -4 }, { 2887, 10, -4 }, { 7828, 10, -4 }, { -22957, 10, -4 }, { 10593, 10, -4 }, { -43803, 10, -4 }, { -1187, 10, -3 }, { -35963, 10, -4 }, { 18128, 10, -4 }, { 16239, 10, -4 }, { -53341, 10, -4 }, { -49433, 10, -4 }, { -8363, 10, -4 }, { -4827, 10, -4 }, { 2225, 10, -4 }, { 31308, 10, -4 }, { 29419, 10, -4 }, { 36955, 10, -4 }, { 9419, 10, -4 }, { 57, 10, -2 }, { 5965, 10, -4 }, { 16467, 10, -4 }, { 22908, 10, -4 }, { 5496, 10, -3 }, { 956, 10, -4 }, { 14712, 10, -4 }, { 31957, 10, -4 }, { 29047, 10, -4 }, { 28447, 10, -4 }, { -7868, 10, -4 }, { 4348, 10, -4 }, { 6047, 10, -4 }, { 1272, 10, -3 }, { 11413, 10, -4 }, { -2879, 10, -4 }, { -47417, 10, -4 }, { -33011, 10, -4 }, { 13839, 10, -4 }, { 10475, 10, -4 }, { -63822, 10, -4 }, { -56839, 10, -4 }, { -13882, 10, -4 }, { -7406, 10, -4 }, { 37125, 10, -4 }, { 33181, 10, -4 }, { 11065, 10, -4 }, { 706, 10, -4 }, { 1949, 10, -3 }, { 31191, 10, -4 }, { 49496, 10, -4 }, { 55276, 10, -4 }, { 653, 10, -2 } }, z { { -21481, 10, -4 }, { 13025, 10, -4 }, { 12929, 10, -4 }, { 4674, 10, -4 }, { -18108, 10, -4 }, { 4974, 10, -4 }, { 15483, 10, -4 }, { 662, 10, -4 }, { -31853, 10, -4 }, { 4226, 10, -4 }, { -14122, 10, -4 }, { 3298, 10, -4 }, { 3031, 10, -4 }, { -32654, 10, -4 }, { -36986, 10, -4 }, { -4032, 10, -3 }, { 9484, 10, -4 }, { 6539, 10, -4 }, { 1891, 10, -4 }, { 10949, 10, -4 }, { 1503, 10, -4 }, { 16678, 10, -4 }, { -1452, 10, -4 }, { 336, 10, -4 }, { 152, 10, -4 }, { 375, 10, -4 }, { 22903, 10, -4 }, { 1738, 10, -4 }, { 18825, 10, -4 }, { 693, 10, -4 }, { 10832, 10, -4 }, { 13844, 10, -4 }, { 24254, 10, -4 }, { -8745, 10, -4 }, { -7086, 10, -4 }, { 5119, 10, -4 }, { 4392, 10, -4 }, { 58, 10, -2 }, { -11095, 10, -4 }, { -28934, 10, -4 }, { -42954, 10, -4 }, { -2656, 10, -3 }, { -37454, 10, -4 }, { -30578, 10, -4 }, { -47116, 10, -4 }, { -36225, 10, -4 }, { -50597, 10, -4 }, { -40973, 10, -4 }, { 1404, 10, -4 }, { 1437, 10, -4 }, { 23029, 10, -4 }, { -9412, 10, -4 }, { -848, 10, -4 }, { -105, 10, -3 }, { -8991, 10, -4 }, { 31268, 10, -4 }, { 26746, 10, -4 }, { -5885, 10, -4 }, { 33717, 10, -4 }, { -18261, 10, -4 }, { -15085, 10, -4 }, { 6996, 10, -4 }, { 5633, 10, -4 }, { -6056, 10, -4 }, { 7465, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E90FF00000001" }, { 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 { 1433778, 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 { 60961, 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 { "11059845 2 17909239698007329368", "11434127 23 17555754435579841288", "11582403 64 17773605003437669780", "12293681 4 17044001698948018764", "12422481 6 17386276709859601748", "12608794 3 17972001848159265323", "12788726 201 16179000469770167790", "13134695 92 18123197796602116723", "13590594 115 17764030168752386729", "13726171 33 15215288595723492487", "13965767 371 18113610222737729000", "14415360 78 18338225072894846108", "15297060 5 18044687353636351356", "15324884 4 17822018575616478579", "15439362 3 18411979135575028297", "15444296 8 16906661719024538246", "15629462 23 16754916985271768039", "15775530 1 17825085040183670766", "15840311 113 18264488374784584869", "16114785 44 16086102053703424797", "161222 619 17605807357292335093", "17980427 23 16986863537512760347", "17980427 26 18343010108190055220", "19319366 153 18201428224912084440", "21033648 29 18187366566788992881", "21860390 5 17986959556945167895", "23559900 14 18340201891068667211", "24941158 1 18121470532475021725", "3552219 110 17395615734267087502", "469060 322 16303138021338536600", "5171179 24 18046609141121409389", "550186 7 17264432301676692140", "57527358 35 18341886382333164671", "581034 39 17972894827878853068", "5951187 136 17843422704092758017", "6823239 73 16516836674787874215", "9981440 41 18268140053650244675" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72391, 10, -2 }, { 897, 10, -2 }, { 72, 10, -1 }, { 311, 10, -2 }, { 1122, 10, -2 }, { 52, 10, -2 }, { -407, 10, -2 }, { -723, 10, -2 }, { 331, 10, -2 }, { -1354, 10, -2 }, { 242, 10, -2 }, { 156, 10, -2 }, { -221, 10, -2 }, { 17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1598202, 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 { 3864, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 5, 27, 39, 21, 33, 6, 22, 35, 50, 26, 19, 44, 10, 28, 51, 43, 24, 13, 41, 40, 23, 32, 17, 16, 20, 12, 30, 7, 48, 38, 42, 52, 45, 46, 37, 8, 25, 2, 47, 14, 29, 18, 34, 36, 9, 49, 11, 3, 4, 15 } } } } }, 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 { "48", "1 -0.57", "10 0.3", "11 0.57", "12 0.12", "13 0.18", "17 0.54", "18 0.09", "19 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.31", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.16", "37 0.28", "39 0.37", "4 -0.48", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.63", "60 0.15", "61 0.15", "62 0.15", "7 -0.62", "8 0.42", "9 0.3" } }, { 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 { 74, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "4 9 14 15 16 hydrophobe", "6 12 13 19 21 24 25 rings", "6 18 22 23 29 30 31 rings", "6 20 26 27 28 32 33 rings", "6 4 6 8 10 12 13 rings", "6 7 28 32 34 35 36 rings" } } }, count { heavy-atom 37, 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 5 } } }