PC-Compounds ::= { { id { id cid 2283445 }, 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 { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 26, 27, 28, 28, 28 }, aid2 { 10, 12, 11, 17, 21, 25, 8, 10, 11, 9, 10, 20, 25, 40, 9, 29, 30, 31, 32, 12, 13, 14, 33, 15, 16, 18, 34, 19, 35, 18, 19, 36, 37, 23, 24, 25, 38, 39, 26, 27, 28, 26, 41, 27, 42, 43, 44, 45, 46, 47 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 11, right 13, rtop 33, rbottom 14, parity opposite, type planar } }, 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 { { -65254, 10, -4 }, { -412, 10, -2 }, { 12566, 10, -4 }, { 37497, 10, -4 }, { -63927, 10, -4 }, { -85448, 10, -4 }, { 45849, 10, -4 }, { -70789, 10, -4 }, { -85336, 10, -4 }, { -72998, 10, -4 }, { -50652, 10, -4 }, { -49619, 10, -4 }, { -38071, 10, -4 }, { -24744, 10, -4 }, { -19814, 10, -4 }, { -17444, 10, -4 }, { 274, 10, -4 }, { -7213, 10, -4 }, { -4842, 10, -4 }, { 59853, 10, -4 }, { 2217, 10, -3 }, { 87263, 10, -4 }, { 6816, 10, -3 }, { 64956, 10, -4 }, { 36018, 10, -4 }, { 81964, 10, -4 }, { 7876, 10, -3 }, { 102022, 10, -4 }, { -69049, 10, -4 }, { -67105, 10, -4 }, { -89576, 10, -4 }, { -91522, 10, -4 }, { -37932, 10, -4 }, { -25554, 10, -4 }, { -21355, 10, -4 }, { -3278, 10, -4 }, { 547, 10, -4 }, { 20913, 10, -4 }, { 21455, 10, -4 }, { 42785, 10, -4 }, { 64135, 10, -4 }, { 5904, 10, -3 }, { 88486, 10, -4 }, { 82784, 10, -4 }, { 106311, 10, -4 }, { 106815, 10, -4 }, { 104471, 10, -4 } }, y { { -18263, 10, -4 }, { 11815, 10, -4 }, { 6672, 10, -4 }, { 7696, 10, -4 }, { 7079, 10, -4 }, { -77, 10, -4 }, { 458, 10, -4 }, { 19449, 10, -4 }, { 14848, 10, -4 }, { -3042, 10, -4 }, { 4096, 10, -4 }, { -1074, 10, -3 }, { -17147, 10, -4 }, { -10881, 10, -4 }, { -7089, 10, -4 }, { -892, 10, -3 }, { 886, 10, -4 }, { -1162, 10, -4 }, { -2993, 10, -4 }, { 285, 10, -4 }, { 2872, 10, -4 }, { -55, 10, -4 }, { -3551, 10, -4 }, { 3956, 10, -4 }, { 3986, 10, -4 }, { -3722, 10, -4 }, { 3784, 10, -4 }, { -243, 10, -4 }, { 26011, 10, -4 }, { 24376, 10, -4 }, { 1763, 10, -3 }, { 1929, 10, -3 }, { -27979, 10, -4 }, { -8633, 10, -4 }, { -1185, 10, -3 }, { 1839, 10, -4 }, { -1331, 10, -4 }, { -7568, 10, -4 }, { 9619, 10, -4 }, { -2357, 10, -4 }, { -6422, 10, -4 }, { 7037, 10, -4 }, { -6715, 10, -4 }, { 6677, 10, -4 }, { 9498, 10, -4 }, { -7915, 10, -4 }, { -2535, 10, -4 } }, z { { 239, 10, -4 }, { 452, 10, -4 }, { -5794, 10, -4 }, { -13553, 10, -4 }, { 2463, 10, -4 }, { 4151, 10, -4 }, { 7208, 10, -4 }, { 4371, 10, -4 }, { 5546, 10, -4 }, { 2506, 10, -4 }, { 747, 10, -4 }, { -752, 10, -4 }, { -2595, 10, -4 }, { -3444, 10, -4 }, { -15813, 10, -4 }, { 816, 10, -3 }, { -5015, 10, -4 }, { -16606, 10, -4 }, { 7369, 10, -4 }, { 5176, 10, -4 }, { 4052, 10, -4 }, { 1203, 10, -4 }, { 15573, 10, -4 }, { -7167, 10, -4 }, { -1948, 10, -4 }, { 13573, 10, -4 }, { -9166, 10, -4 }, { -938, 10, -4 }, { -4209, 10, -4 }, { 13418, 10, -4 }, { 15252, 10, -4 }, { -2321, 10, -4 }, { -3634, 10, -4 }, { -2491, 10, -3 }, { 17868, 10, -4 }, { -26279, 10, -4 }, { 1665, 10, -3 }, { 7202, 10, -4 }, { 12654, 10, -4 }, { 16497, 10, -4 }, { 25248, 10, -4 }, { -1566, 10, -3 }, { 21735, 10, -4 }, { -1884, 10, -3 }, { 1614, 10, -4 }, { 5236, 10, -4 }, { -11365, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0022D7B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 869431, 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 { 40838, 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 { "10076449 9 14129061408962135613", "10299344 5 17967249810727843978", "10674148 151 18335699464557569082", "11315181 36 17968096456588662547", "11409948 35 17489033640178089118", "12089408 11 18333731338648981862", "12104220 1 16443066084937336069", "12144603 126 18187087282793696420", "12838862 33 15985097492924349094", "13673619 4 15574710304920549167", "13885169 127 18341895186071823586", "14117953 113 16272211903576643592", "14251764 18 18186237342107600338", "14251764 46 18413671318113018186", "14429380 56 14045733834004168690", "14444916 359 16370725915635669131", "15131766 46 17625812035706064856", "15301273 46 17775568637591173238", "15347591 1 17129567197397626216", "15419008 47 17418088811034835880", "15461852 350 17060331964056825677", "15510794 2 17632861927451540406", "15849732 13 17489587874376529172", "15980000 95 17749111093155458100", "18335252 98 12684808901239860544", "19301679 30 18265049142630161074", "19841028 212 18341614760007195386", "20105231 36 14923944544322883888", "21150785 3 10519987066896837348", "21267235 1 15430034357662254606", "21403212 168 16774078471225779678", "21772524 286 18116711807543905189", "21792934 111 16988837286145480296", "232437 2 17821727226931902018", "23522609 53 17750256792676463892", "23559900 14 14045444692015598675", "246663 6 14923944543979829361", "249057 3 17704069620507428728", "2835820 82 17096354044254062722", "3178227 256 16081370752411103648", "335507 130 16081087082927910822", "4093350 32 18131349670790696078", "4339292 15 17631726206147066775", "44389302 135 18261662698657699034", "5219985 9 17821443569552993476", "5381727 24 18413389865777344975", "59682541 35 14418137317918837776", "6009941 240 17561081440429837743", "6081469 158 16630529519032875232", "636775 72 17560806490442302473", "636775 8 9943512026456467341", "6441014 3 16884999626762182123", "6691757 9 18410580604788649563", "67123 10 16370727036948699256", "9663363 56 16988562404391720984", "999808 66 15213020449132005897" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 3378, 10, -2 }, { 134, 10, -2 }, { 119, 10, -2 }, { 3343, 10, -2 }, { 1, 10, -2 }, { 14, 10, -2 }, { -539, 10, -2 }, { -633, 10, -2 }, { -379, 10, -2 }, { -5, 10, -2 }, { 148, 10, -2 }, { 9, 10, -2 }, { -85, 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 { 1183589, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 302, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 27, 48, 15, 46, 43, 41, 44, 31, 42, 14, 49, 50, 20, 55, 51, 19, 8, 5, 34, 54, 21, 47, 28, 36, 26, 32, 18, 52, 35, 56, 6, 24, 10, 53, 3, 13, 16, 45, 33, 37, 17, 40, 2, 11, 39, 7, 12, 25, 38, 9, 29, 22, 30, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.24", "10 0.65", "11 0.62", "12 0.12", "13 -0.18", "14 0.03", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.12", "21 0.34", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.57", "26 -0.15", "27 -0.15", "28 0.14", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.42", "6 -0.7", "7 -0.55", "8 0.3", "9 0.25" } }, { 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 { 64, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 5 10 11 12 rings", "5 5 6 8 9 10 rings", "6 14 15 16 17 18 19 rings", "6 20 22 23 24 26 27 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }