PC-Compounds ::= { { id { id cid 55900171 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 16, 27, 13, 15, 7, 13, 30, 8, 15, 35, 7, 8, 11, 9, 10, 12, 28, 12, 29, 31, 32, 33, 34, 14, 16, 18, 17, 19, 21, 22, 20, 36, 23, 37, 23, 38, 24, 39, 25, 40, 41, 26, 42, 26, 43, 44, 45, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, double, 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, 45, 46, 47 }, conformers { { x { { 38671, 10, -4 }, { 36563, 10, -4 }, { -43617, 10, -4 }, { 21026, 10, -4 }, { -27717, 10, -4 }, { -3258, 10, -4 }, { 871, 10, -3 }, { -1544, 10, -3 }, { 8497, 10, -4 }, { -15653, 10, -4 }, { -3029, 10, -4 }, { -3684, 10, -4 }, { 33812, 10, -4 }, { 45058, 10, -4 }, { -40743, 10, -4 }, { 4702, 10, -3 }, { -51449, 10, -4 }, { 53698, 10, -4 }, { 57623, 10, -4 }, { 64302, 10, -4 }, { -63612, 10, -4 }, { -49546, 10, -4 }, { 66265, 10, -4 }, { -73875, 10, -4 }, { -59807, 10, -4 }, { -71972, 10, -4 }, { 42157, 10, -4 }, { 1726, 10, -3 }, { -24613, 10, -4 }, { 20848, 10, -4 }, { -2997, 10, -4 }, { 554, 10, -3 }, { -11501, 10, -4 }, { -3849, 10, -4 }, { -26822, 10, -4 }, { 52265, 10, -4 }, { 59208, 10, -4 }, { 71026, 10, -4 }, { -65292, 10, -4 }, { -40415, 10, -4 }, { 74519, 10, -4 }, { -83344, 10, -4 }, { -58365, 10, -4 }, { -79968, 10, -4 }, { 34428, 10, -4 }, { 51751, 10, -4 }, { 42629, 10, -4 } }, y { { 11907, 10, -4 }, { -20739, 10, -4 }, { -19287, 10, -4 }, { -3099, 10, -4 }, { -2183, 10, -4 }, { -2496, 10, -4 }, { -9653, 10, -4 }, { -9245, 10, -4 }, { -23558, 10, -4 }, { -23151, 10, -4 }, { 12433, 10, -4 }, { -30308, 10, -4 }, { -8798, 10, -4 }, { 85, 10, -3 }, { -7278, 10, -4 }, { 10783, 10, -4 }, { 2556, 10, -4 }, { -118, 10, -4 }, { 1975, 10, -3 }, { 885, 10, -3 }, { -156, 10, -4 }, { 1471, 10, -3 }, { 18783, 10, -4 }, { 9287, 10, -4 }, { 24153, 10, -4 }, { 21441, 10, -4 }, { 4565, 10, -4 }, { -29862, 10, -4 }, { -29148, 10, -4 }, { 703, 10, -3 }, { 16994, 10, -4 }, { 16194, 10, -4 }, { 16358, 10, -4 }, { -41138, 10, -4 }, { 7898, 10, -4 }, { -7796, 10, -4 }, { 27522, 10, -4 }, { 8102, 10, -4 }, { -9539, 10, -4 }, { 17122, 10, -4 }, { 25768, 10, -4 }, { 7181, 10, -4 }, { 33582, 10, -4 }, { 28786, 10, -4 }, { 6288, 10, -4 }, { 8031, 10, -4 }, { -6161, 10, -4 } }, z { { 16844, 10, -4 }, { -1744, 10, -4 }, { 1187, 10, -4 }, { -2107, 10, -4 }, { -1102, 10, -4 }, { -1612, 10, -4 }, { -1328, 10, -4 }, { -823, 10, -4 }, { -253, 10, -4 }, { 253, 10, -4 }, { -2762, 10, -4 }, { 538, 10, -4 }, { -2266, 10, -4 }, { -3463, 10, -4 }, { -127, 10, -4 }, { 613, 10, -3 }, { -458, 10, -4 }, { -1437, 10, -3 }, { 4816, 10, -4 }, { -15684, 10, -4 }, { 5806, 10, -4 }, { -7031, 10, -4 }, { -6091, 10, -4 }, { 5498, 10, -4 }, { -7339, 10, -4 }, { -1074, 10, -4 }, { 28562, 10, -4 }, { 99, 10, -4 }, { 855, 10, -4 }, { -2505, 10, -4 }, { 7186, 10, -4 }, { -8417, 10, -4 }, { -8464, 10, -4 }, { 1376, 10, -4 }, { -1182, 10, -4 }, { -21928, 10, -4 }, { 12244, 10, -4 }, { -24179, 10, -4 }, { 11029, 10, -4 }, { -12391, 10, -4 }, { -7116, 10, -4 }, { 10382, 10, -4 }, { -12533, 10, -4 }, { -1331, 10, -4 }, { 36102, 10, -4 }, { 32532, 10, -4 }, { 26436, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0354F80B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1101206, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40597, 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 { "10 15 18113339713366231033", "10674148 151 18186804695668427528", "11991303 11 16343694465728003477", "12166972 35 12823294606734499914", "12342043 65 12685630211098818528", "12596602 18 16660360364162888129", "12778500 126 18186792575122902418", "13782708 43 9295287240200648701", "14020679 6 17313388984262628089", "14251764 18 17676207996334260477", "14556957 393 16200167503124297121", "14790565 3 18410576141473038141", "14931854 50 17918004875627598960", "14933364 13 18411141329183587493", "15183329 4 15841554067721481829", "15188451 53 11527957729522639068", "19377110 9 16226045582999090749", "20058555 10 18337108952497245781", "20281389 69 18333732399210537325", "21033648 29 18271516602562019136", "21424621 283 18259706683743684507", "21682296 61 8646770010809445421", "221357 26 17060345115389377016", "23081809 10 18261383468661330447", "23559900 14 17989207096531077928", "24771293 8 18264484156456638356", "2748736 6 18335973199702882373", "293599 30 18410857663747376991", "3411729 13 18260547775526428971", "3627633 1 17762059143921489463", "3663271 9 17022902359011747321", "3918712 181 18411130320977679985", "4073 2 18041006162736312707", "44249763 50 17916851530299226255", "465052 167 8214140763754509362", "5104073 3 18113052723124498811", "5758199 1 18410579474990048075", "59682541 35 18187660102851074073", "59682541 52 16773804675666340476" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52808, 10, -2 }, { 2082, 10, -2 }, { 273, 10, -2 }, { 129, 10, -2 }, { 1243, 10, -2 }, { 98, 10, -2 }, { 82, 10, -2 }, { -1641, 10, -2 }, { -116, 10, -2 }, { 111, 10, -2 }, { -19, 10, -2 }, { -257, 10, -2 }, { -45, 10, -2 }, { 74, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 114624, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2865, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 32, 18, 31, 41, 27, 44, 6, 9, 37, 5, 38, 23, 42, 8, 34, 35, 2, 26, 39, 16, 22, 40, 7, 11, 12, 21, 36, 24, 29, 33, 19, 3, 30, 20, 25, 43, 4, 15, 28, 17, 10, 14, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.36", "10 -0.15", "11 0.14", "12 -0.15", "13 0.54", "14 0.09", "15 0.54", "16 0.08", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.55", "6 -0.14", "7 0.12", "8 0.12", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 14 16 18 19 20 23 rings", "6 17 21 22 24 25 26 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 27, 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 4 } } }