PC-Compound ::= { id { id cid 4535856 }, 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 }, element { s, s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 19, 20 }, aid2 { 17, 19, 18, 20, 14, 37, 14, 7, 8, 11, 9, 10, 14, 21, 9, 22, 23, 10, 24, 25, 26, 27, 28, 29, 12, 13, 30, 15, 17, 16, 18, 19, 31, 20, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, 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 }, conformers { { x { { -33858, 10, -4 }, { -30259, 10, -4 }, { 54571, 10, -4 }, { 47493, 10, -4 }, { 2791, 10, -4 }, { 31889, 10, -4 }, { 10091, 10, -4 }, { 9549, 10, -4 }, { 24364, 10, -4 }, { 238, 10, -2 }, { -10985, 10, -4 }, { -18262, 10, -4 }, { -18154, 10, -4 }, { 45237, 10, -4 }, { -15933, 10, -4 }, { -20825, 10, -4 }, { -27615, 10, -4 }, { -22592, 10, -4 }, { -23847, 10, -4 }, { -27456, 10, -4 }, { 33454, 10, -4 }, { 5499, 10, -4 }, { 10489, 10, -4 }, { 9844, 10, -4 }, { 4634, 10, -4 }, { 29691, 10, -4 }, { 24074, 10, -4 }, { 23338, 10, -4 }, { 2875, 10, -3 }, { -10701, 10, -4 }, { -9017, 10, -4 }, { -18123, 10, -4 }, { -31196, 10, -4 }, { -21814, 10, -4 }, { -24245, 10, -4 }, { -30773, 10, -4 }, { 63396, 10, -4 } }, y { { -32724, 10, -4 }, { 34793, 10, -4 }, { -5273, 10, -4 }, { 4639, 10, -4 }, { -185, 10, -4 }, { 66, 10, -3 }, { -11811, 10, -4 }, { 12368, 10, -4 }, { -12295, 10, -4 }, { 12718, 10, -4 }, { -151, 10, -4 }, { -12678, 10, -4 }, { 12478, 10, -4 }, { 389, 10, -4 }, { -18973, 10, -4 }, { 15618, 10, -4 }, { -18851, 10, -4 }, { 21786, 10, -4 }, { -30156, 10, -4 }, { 27647, 10, -4 }, { 1665, 10, -4 }, { -21375, 10, -4 }, { -11473, 10, -4 }, { 13725, 10, -4 }, { 21164, 10, -4 }, { -20813, 10, -4 }, { -14111, 10, -4 }, { 12993, 10, -4 }, { 22001, 10, -4 }, { -242, 10, -4 }, { -15737, 10, -4 }, { 966, 10, -3 }, { -1607, 10, -3 }, { 21777, 10, -4 }, { -3693, 10, -3 }, { 32587, 10, -4 }, { -556, 10, -3 } }, z { { 2009, 10, -4 }, { 3071, 10, -4 }, { 5587, 10, -4 }, { -1368, 10, -3 }, { 158, 10, -3 }, { 4331, 10, -4 }, { 6824, 10, -4 }, { 514, 10, -3 }, { 1344, 10, -4 }, { -412, 10, -4 }, { 6496, 10, -4 }, { 2154, 10, -4 }, { 2274, 10, -4 }, { -2448, 10, -4 }, { -10222, 10, -4 }, { -11188, 10, -4 }, { 987, 10, -3 }, { 1115, 10, -3 }, { -11645, 10, -4 }, { -12236, 10, -4 }, { 15153, 10, -4 }, { 4174, 10, -4 }, { 178, 10, -2 }, { 16036, 10, -4 }, { 87, 10, -3 }, { 5751, 10, -4 }, { -9487, 10, -4 }, { -11383, 10, -4 }, { 2703, 10, -4 }, { 17518, 10, -4 }, { -17898, 10, -4 }, { -19808, 10, -4 }, { 19685, 10, -4 }, { 21933, 10, -4 }, { -20058, 10, -4 }, { -21259, 10, -4 }, { 1314, 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 "0045363000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 335893, 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 { 35576, 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 { "10062212 137 18261667096033601394", "11045515 52 18045777051458657487", "11101153 10 18045788042591685244", "11578080 2 17630874105323795833", "11809386 21 18334571348379731202", "12173636 292 18197778795679970581", "12500047 106 18340481154353231336", "12553582 1 18195803187801347371", "12643181 29 18125165931934549246", "12714826 92 18272375307952461538", "12788726 201 18335968827568846851", "13004483 165 18268706302386507067", "13140716 1 18267026240081799299", "13583140 156 17703495654664454594", "13681431 1 17613992319818193193", "14178342 30 18337935840906330482", "14251751 93 18409169891965952962", "14508225 48 18266729371895008901", "15042514 8 18410862096575541787", "15842332 3 17822558431277483586", "16752209 62 18340188756931931907", "17093844 174 8430323416420434236", "17357779 13 18197198455503844215", "1741750 31 18268147561142235920", "17539 30 18340476859565010751", "1813 80 17980779434309475151", "18785283 64 17545330679069577427", "20645476 183 18266731394624229421", "21202864 24 18341347621392987521", "21339142 126 18340769342321725035", "21426921 1 18410856577051793394", "21524375 3 18118678821250022881", "22182313 1 17917162610812894230", "22907989 373 18410854395224511261", "23419403 2 17272549871533294993", "23557571 272 18272657839702123564", "23558518 356 18188212116852739560", "23559900 14 18269260413112864000", "23598288 3 18339350890401329026", "25147074 1 18041828529046403570", "283562 15 18262796384031558002", "3091708 16 9130191197150733089", "312423 11 18114753740980065308", "350125 39 18409736187387986400", "394222 165 17610621916783125425", "4409770 3 18410284814374314935", "474 4 17693090769629787657", "559249 180 18264201414485394706", "57262259 84 18338508759573810639", "58051976 100 18411986870631084516", "58779409 54 18340474630149955709", "59554788 170 18125444365218936078", "59755656 520 18268147557116495229", "6049 1 17988354979267241192", "70251023 43 18266737076644637058", "7164475 11 18337672039546157556", "7615 1 17750216089534513130", "81228 2 18263632009143126761", "8272917 22 17476357202437427401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40257, 10, -2 }, { 807, 10, -2 }, { 408, 10, -2 }, { 115, 10, -2 }, { 135, 10, -1 }, { 21, 10, -2 }, { -23, 10, -2 }, { -49, 10, -2 }, { -72, 10, -2 }, { -721, 10, -2 }, { -42, 10, -2 }, { -42, 10, -2 }, { 8, 10, -2 }, { -16, 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 { 837611, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2312, 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, 38, 19, 32, 41, 21, 33, 15, 22, 35, 10, 31, 9, 12, 18, 13, 30, 40, 42, 39, 8, 14, 27, 23, 34, 20, 25, 16, 3, 43, 11, 29, 28, 26, 17, 37, 4, 36, 2, 6, 24, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "25", "1 -0.08", "11 0.63", "12 -0.18", "13 -0.18", "14 0.66", "15 -0.15", "16 -0.15", "17 -0.11", "18 -0.11", "19 -0.11", "2 -0.08", "20 -0.11", "3 -0.65", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "4 -0.57", "5 -0.81", "6 0.06", "7 0.27", "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 { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "3 3 4 14 anion", "5 1 12 15 17 19 rings", "5 2 13 16 18 20 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 20, 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 1 } }