PC-Compounds ::= { { id { id cid 47021224 }, 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, o, o, n, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 18, 20, 16, 17, 9, 9, 13, 14, 15, 10, 16, 37, 17, 41, 42, 27, 11, 12, 28, 13, 29, 30, 14, 31, 32, 33, 34, 35, 36, 17, 38, 39, 18, 19, 21, 40, 21, 22, 43, 23, 24, 25, 44, 26, 45, 27, 46, 27, 47 }, order { single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -8531, 10, -4 }, { 18537, 10, -4 }, { 62661, 10, -4 }, { -67425, 10, -4 }, { -5045, 10, -3 }, { 41072, 10, -4 }, { 18104, 10, -4 }, { 48822, 10, -4 }, { -55296, 10, -4 }, { 32166, 10, -4 }, { 34502, 10, -4 }, { 40309, 10, -4 }, { 32535, 10, -4 }, { 38151, 10, -4 }, { 39471, 10, -4 }, { 1243, 10, -3 }, { 51531, 10, -4 }, { -2095, 10, -4 }, { -10826, 10, -4 }, { -21512, 10, -4 }, { -23436, 10, -4 }, { -30109, 10, -4 }, { -43628, 10, -4 }, { -24935, 10, -4 }, { -51973, 10, -4 }, { -33279, 10, -4 }, { -46797, 10, -4 }, { 35564, 10, -4 }, { 27775, 10, -4 }, { 44752, 10, -4 }, { 50971, 10, -4 }, { 37784, 10, -4 }, { 21971, 10, -4 }, { 35165, 10, -4 }, { 44761, 10, -4 }, { 27853, 10, -4 }, { 12273, 10, -4 }, { 39539, 10, -4 }, { 30114, 10, -4 }, { -845, 10, -3 }, { 56105, 10, -4 }, { 39589, 10, -4 }, { -32687, 10, -4 }, { -47953, 10, -4 }, { -1446, 10, -3 }, { -62451, 10, -4 }, { -28906, 10, -4 } }, y { { -16587, 10, -4 }, { -39456, 10, -4 }, { 24606, 10, -4 }, { 25181, 10, -4 }, { 36963, 10, -4 }, { 11393, 10, -4 }, { -17328, 10, -4 }, { 39662, 10, -4 }, { 26247, 10, -4 }, { -16296, 10, -4 }, { -6515, 10, -4 }, { -12027, 10, -4 }, { 8056, 10, -4 }, { 273, 10, -3 }, { 25466, 10, -4 }, { -29001, 10, -4 }, { 29617, 10, -4 }, { -28356, 10, -4 }, { -37812, 10, -4 }, { -1855, 10, -3 }, { -31444, 10, -4 }, { -7162, 10, -4 }, { -8105, 10, -4 }, { 4852, 10, -4 }, { 2966, 10, -4 }, { 15922, 10, -4 }, { 1498, 10, -3 }, { -26242, 10, -4 }, { -8788, 10, -4 }, { -7766, 10, -4 }, { -13655, 10, -4 }, { -18234, 10, -4 }, { 9962, 10, -4 }, { 14431, 10, -4 }, { 5113, 10, -4 }, { 4217, 10, -4 }, { -9054, 10, -4 }, { 31881, 10, -4 }, { 27331, 10, -4 }, { -48028, 10, -4 }, { 43359, 10, -4 }, { 43758, 10, -4 }, { -35861, 10, -4 }, { -17325, 10, -4 }, { 5983, 10, -4 }, { 1867, 10, -4 }, { 25121, 10, -4 } }, z { { -154, 10, -4 }, { -135, 10, -3 }, { -5802, 10, -4 }, { -484, 10, -4 }, { 6929, 10, -4 }, { 4518, 10, -4 }, { 5566, 10, -4 }, { -1627, 10, -3 }, { 2556, 10, -4 }, { 876, 10, -3 }, { 20299, 10, -4 }, { -3475, 10, -4 }, { 15998, 10, -4 }, { -6981, 10, -4 }, { 866, 10, -4 }, { 714, 10, -4 }, { -7246, 10, -4 }, { -2333, 10, -4 }, { -7186, 10, -4 }, { -3656, 10, -4 }, { -8049, 10, -4 }, { -2074, 10, -4 }, { -538, 10, -3 }, { 277, 10, -3 }, { -3843, 10, -4 }, { 4307, 10, -4 }, { 1001, 10, -4 }, { 11899, 10, -4 }, { 28658, 10, -4 }, { 2403, 10, -3 }, { -1415, 10, -4 }, { -12156, 10, -4 }, { 13713, 10, -4 }, { 24531, 10, -4 }, { -15397, 10, -4 }, { -1049, 10, -3 }, { 6441, 10, -4 }, { 977, 10, -3 }, { -4535, 10, -4 }, { -9793, 10, -4 }, { -2229, 10, -3 }, { -17257, 10, -4 }, { -11472, 10, -4 }, { -9177, 10, -4 }, { 5453, 10, -4 }, { -652, 10, -3 }, { 8106, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CD7CA800000001" }, { 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 { 488315, 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 { 60979, 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 { "100830 2 18262244433679734044", "10483366 6 18266756710142725854", "10670039 82 18194678405255174118", "10871710 139 18194962078622722375", "10917259 128 17978501264262684824", "10937287 8 18410575114928823278", "11059048 146 18201452341121478408", "11211813 163 18265345078909892780", "11273773 38 18410856542819207776", "11374522 174 18262255351550021293", "11374522 72 17894629236899188557", "11410812 94 17976842079941806940", "11477941 20 16902998696500319180", "11513181 2 18129384955101590902", "11720765 8 17702955713067174590", "11761917 142 17908135831082656968", "1200032 147 18187374229184442664", "12107183 9 18335405873779322834", "12422481 6 17532373054964413005", "12655364 74 16454927882265518476", "12788726 201 17977374259303840187", "12888983 3 17196287857186744536", "12925494 130 17547846361843727841", "13617811 41 18268409387508834373", "13944108 23 18125163723439974716", "13965767 371 18113329804586834382", "14117953 113 18196365923232718052", "14142895 15 18339356359313670453", "14251764 75 18410583910847863233", "14739800 52 17763441213458102336", "14790565 3 18341050710266832753", "14840074 17 17676486206856570388", "14848178 96 18341608175109368643", "14849402 71 18263360283415838538", "14932702 115 17988641938516451024", "15142526 21 18186803560906155155", "15297060 5 18272099343835692144", "15342168 16 18339636751024562447", "155225 5 17762339515265320996", "155225 6 18409453570335512405", "16120349 67 17680445630513097652", "17810953 82 18268425741989696347", "21133410 127 18114181887391577428", "21864079 5 18336825407119341018", "23559900 14 17988639641041704438", "245318 6 18261123975480111637", "27425 322 17967247581676565833", "3388396 114 16684002398201482724", "345986 75 12035740764788232031", "3472631 163 18413109450517827231", "38570 142 17967819405433379074", "4066623 53 17481438080113613198", "4408954 64 16235324091027090891", "474 4 18267583507873141747", "5048184 11 18338234967993009240", "53794403 172 18339928099814348183", "550186 72 18340203094592685837", "57527585 21 18053649545686269558", "57634706 306 17970618603403794021", "57724786 102 18334007285802569250", "6034566 193 18341344352827975185", "6058803 2 18191846003115563290", "6201320 77 13037490605145413901", "7288768 16 17895754126939849570", "7808743 9 18339078327871686442", "9849439 229 18412252952371270539" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50638, 10, -2 }, { 1487, 10, -2 }, { 557, 10, -2 }, { 114, 10, -2 }, { 318, 10, -2 }, { 15, 10, -2 }, { -28, 10, -2 }, { 1933, 10, -2 }, { 138, 10, -2 }, { -24, 10, -2 }, { 132, 10, -2 }, { -151, 10, -2 }, { 28, 10, -2 }, { -306, 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 { 1083431, 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 { 28, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 38, 55, 30, 29, 57, 15, 25, 33, 18, 8, 22, 27, 42, 40, 34, 21, 2, 13, 36, 61, 37, 4, 24, 20, 11, 28, 51, 54, 5, 31, 7, 45, 44, 19, 46, 50, 10, 47, 41, 9, 58, 52, 3, 48, 59, 62, 26, 56, 43, 53, 23, 17, 49, 16, 60, 39, 63, 6, 32, 35, 12 } } } } }, 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 { "34", "1 -0.28", "10 0.3", "13 0.27", "14 0.27", "15 0.33", "16 0.71", "17 0.57", "18 0.05", "19 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.13", "3 -0.57", "37 0.37", "4 -0.52", "40 0.15", "41 0.37", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.52", "6 -0.81", "7 -0.73", "8 -0.8", "9 0.91" } }, { 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 { 82, 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 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 donor", "5 1 18 19 20 21 rings", "6 22 23 24 25 26 27 rings", "6 6 10 11 12 13 14 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 } } }