PC-Compounds ::= { { id { id cid 3033769 }, 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 }, element { cl, cl, o, o, o, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 19, 20, 21, 22, 22, 22 }, aid2 { 19, 20, 15, 17, 22, 18, 39, 8, 11, 13, 12, 15, 34, 9, 12, 23, 10, 24, 25, 11, 26, 27, 28, 29, 30, 31, 14, 32, 33, 35, 36, 37, 16, 17, 18, 19, 20, 21, 21, 38, 40, 41, 42 }, order { single, 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, single, single, single, single, double, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 12, below 23, parity clockwise, 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 }, conformers { { x { { 38878, 10, -4 }, { 51643, 10, -4 }, { -28, 10, -4 }, { 11462, 10, -4 }, { 22804, 10, -4 }, { -42313, 10, -4 }, { -5338, 10, -4 }, { -27973, 10, -4 }, { -26976, 10, -4 }, { -40845, 10, -4 }, { -49078, 10, -4 }, { -19109, 10, -4 }, { -4656, 10, -3 }, { -61399, 10, -4 }, { 3244, 10, -4 }, { 17303, 10, -4 }, { 20779, 10, -4 }, { 2652, 10, -3 }, { 33971, 10, -4 }, { 39713, 10, -4 }, { 43439, 10, -4 }, { 9863, 10, -4 }, { -24992, 10, -4 }, { -19379, 10, -4 }, { -24396, 10, -4 }, { -45072, 10, -4 }, { -40519, 10, -4 }, { -59474, 10, -4 }, { -48848, 10, -4 }, { -20075, 10, -4 }, { -21846, 10, -4 }, { -44157, 10, -4 }, { -41278, 10, -4 }, { -1734, 10, -4 }, { -64263, 10, -4 }, { -67504, 10, -4 }, { -64011, 10, -4 }, { 53728, 10, -4 }, { 1336, 10, -3 }, { 7324, 10, -4 }, { 18956, 10, -4 }, { 1677, 10, -4 } }, y { { 3, 10, 0 }, { -21738, 10, -4 }, { -9914, 10, -4 }, { 19413, 10, -4 }, { -26563, 10, -4 }, { -2864, 10, -4 }, { -803, 10, -3 }, { 333, 10, -4 }, { 10456, 10, -4 }, { 16706, 10, -4 }, { 9992, 10, -4 }, { -11818, 10, -4 }, { -9368, 10, -4 }, { -12405, 10, -4 }, { -7369, 10, -4 }, { -3531, 10, -4 }, { 9841, 10, -4 }, { -13425, 10, -4 }, { 13458, 10, -4 }, { -9811, 10, -4 }, { 363, 10, -3 }, { 23007, 10, -4 }, { 5355, 10, -4 }, { 18067, 10, -4 }, { 573, 10, -3 }, { 1465, 10, -3 }, { 27568, 10, -4 }, { 8895, 10, -4 }, { 1611, 10, -3 }, { -19071, 10, -4 }, { -16918, 10, -4 }, { -3297, 10, -4 }, { -18899, 10, -4 }, { -5769, 10, -4 }, { -17979, 10, -4 }, { -3338, 10, -4 }, { -18572, 10, -4 }, { 645, 10, -3 }, { -27521, 10, -4 }, { 14308, 10, -4 }, { 27706, 10, -4 }, { 30225, 10, -4 } }, z { { 569, 10, -4 }, { 7373, 10, -4 }, { -16284, 10, -4 }, { -4882, 10, -4 }, { 1166, 10, -4 }, { 241, 10, -3 }, { 6225, 10, -4 }, { 2665, 10, -4 }, { 14097, 10, -4 }, { 15164, 10, -4 }, { 4299, 10, -4 }, { 5084, 10, -4 }, { -9929, 10, -4 }, { -9777, 10, -4 }, { -4722, 10, -4 }, { -1836, 10, -4 }, { -2051, 10, -4 }, { 1008, 10, -4 }, { 682, 10, -4 }, { 374, 10, -3 }, { 3577, 10, -4 }, { -18577, 10, -4 }, { -6656, 10, -4 }, { 11993, 10, -4 }, { 23652, 10, -4 }, { 2507, 10, -3 }, { 13843, 10, -4 }, { 7542, 10, -4 }, { -4813, 10, -4 }, { -3063, 10, -4 }, { 14392, 10, -4 }, { -18747, 10, -4 }, { -11072, 10, -4 }, { 15453, 10, -4 }, { -793, 10, -4 }, { -10344, 10, -4 }, { -18446, 10, -4 }, { 5713, 10, -4 }, { -854, 10, -4 }, { -247, 10, -2 }, { -22445, 10, -4 }, { -19265, 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 "002E4AA900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 549358, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10595046 47 18343862247393088171", "11545043 162 15791740710968820017", "12107183 9 17694789519263029803", "12166972 35 18409448111479064681", "12236239 1 18201997720384569314", "12403259 118 18202278070127074649", "12403260 363 18343018878624043097", "12616971 3 18342184341040864649", "12633257 1 18260830367252334210", "12670546 56 18412541015780158451", "12760667 363 17751637650848786098", "128620 24 15626227918330069387", "13167823 11 18272931609565917143", "13533116 47 18340483460544661699", "13911852 28 18046620106294884826", "14178342 30 17904192982426396362", "14251739 40 18411419496903695839", "14251764 18 18411416211797039978", "14739800 52 17631156662848874184", "14790565 3 17828498182392024804", "15196674 1 18412546513676238721", "15527383 91 18333734585649493386", "17349148 13 18341898497882050979", "17357779 13 17749380447633367997", "17492 89 18202289057144840343", "192875 21 18410294744143647693", "19377110 9 18059586810430022363", "200 152 18343860035490322463", "20028762 73 18272082773551852926", "20157964 124 18335697282519139887", "20511986 3 18200579333568846633", "20715895 44 17911243819704572001", "20739085 24 18259989288539575628", "21033648 144 18334572494724016469", "21033648 29 17167855370784928205", "21033650 10 17344661225439691177", "21065198 48 18342740719304120985", "21709351 56 18341890745207645047", "23184049 59 18410294696677214542", "23402539 116 18272364244596774231", "23557571 272 16343717538302690401", "23558518 356 18043819907481221370", "23559900 14 18261109720288353731", "2748010 2 18194095467003907596", "351380 180 18410855451812624977", "439807 62 18268983371508079023", "474 4 18261394510974256057", "5104073 3 18410017645332157883", "57724786 102 17023482914178897261", "67856867 119 18343578551406660873", "7495541 125 17274814792335153163", "9971528 1 18186519916801777772", "9981440 41 17471852983622662480" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42892, 10, -2 }, { 1233, 10, -2 }, { 272, 10, -2 }, { 126, 10, -2 }, { 1043, 10, -2 }, { 87, 10, -2 }, { 22, 10, -2 }, { -208, 10, -2 }, { -111, 10, -2 }, { -313, 10, -2 }, { 14, 10, -2 }, { 95, 10, -2 }, { 4, 10, -1 }, { -198, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 876185, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2518, 10, -1 } } } } }, 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, 61, 31, 48, 45, 49, 69, 42, 6, 25, 68, 22, 37, 46, 23, 11, 44, 40, 64, 17, 47, 54, 14, 24, 38, 52, 29, 65, 67, 34, 41, 3, 10, 27, 51, 20, 33, 59, 19, 4, 7, 21, 5, 26, 55, 56, 2, 66, 53, 50, 58, 43, 12, 57, 28, 9, 63, 62, 32, 35, 30, 15, 16, 13, 36, 8, 60, 18, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.18", "11 0.27", "12 0.3", "13 0.27", "15 0.54", "16 0.09", "17 0.08", "18 0.08", "19 0.18", "2 -0.18", "20 0.18", "21 -0.15", "22 0.28", "3 -0.57", "34 0.37", "38 0.15", "39 0.45", "4 -0.36", "5 -0.53", "6 -0.81", "7 -0.73", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 7 donor", "5 6 8 9 10 11 rings", "6 16 17 18 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }