PC-Compounds ::= { { id { id cid 6185045 }, 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 { cl, o, o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 30 }, aid2 { 27, 15, 16, 12, 31, 46, 31, 32, 47, 32, 9, 12, 13, 11, 11, 12, 14, 19, 18, 21, 15, 33, 20, 17, 22, 25, 26, 23, 34, 36, 37, 38, 22, 35, 24, 39, 40, 27, 31, 27, 41, 29, 42, 30, 43, 29, 30, 32, 44, 45 }, order { single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 11, lbottom 12, right 14, rtop 33, rbottom 15, 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 { { -66036, 10, -4 }, { 19114, 10, -4 }, { -10518, 10, -4 }, { -26804, 10, -4 }, { -37551, 10, -4 }, { 68307, 10, -4 }, { 77592, 10, -4 }, { -29996, 10, -4 }, { -33826, 10, -4 }, { -12327, 10, -4 }, { -2365, 10, -3 }, { -16866, 10, -4 }, { -38359, 10, -4 }, { -34, 10, -3 }, { 10256, 10, -4 }, { 27611, 10, -4 }, { 38026, 10, -4 }, { -33029, 10, -4 }, { -2353, 10, -3 }, { 12734, 10, -4 }, { -52219, 10, -4 }, { 24112, 10, -4 }, { -41451, 10, -4 }, { -60642, 10, -4 }, { 47337, 10, -4 }, { 3894, 10, -3 }, { -55258, 10, -4 }, { 58329, 10, -4 }, { 57463, 10, -4 }, { 49066, 10, -4 }, { -35375, 10, -4 }, { 68891, 10, -4 }, { 1903, 10, -4 }, { -22366, 10, -4 }, { 7195, 10, -4 }, { -21596, 10, -4 }, { -15735, 10, -4 }, { -33199, 10, -4 }, { -56649, 10, -4 }, { 29028, 10, -4 }, { -71377, 10, -4 }, { 46935, 10, -4 }, { 31915, 10, -4 }, { 64583, 10, -4 }, { 49375, 10, -4 }, { -22758, 10, -4 }, { 75473, 10, -4 } }, y { { 33142, 10, -4 }, { -17765, 10, -4 }, { -5442, 10, -4 }, { 35774, 10, -4 }, { 44404, 10, -4 }, { 23941, 10, -4 }, { 26489, 10, -4 }, { -13068, 10, -4 }, { -24513, 10, -4 }, { -26901, 10, -4 }, { -32674, 10, -4 }, { -13597, 10, -4 }, { -2166, 10, -4 }, { -32231, 10, -4 }, { -25807, 10, -4 }, { -13457, 10, -4 }, { -4624, 10, -4 }, { 10725, 10, -4 }, { -46157, 10, -4 }, { -26844, 10, -4 }, { -3947, 10, -4 }, { -1876, 10, -3 }, { 21694, 10, -4 }, { 7021, 10, -4 }, { 419, 10, -4 }, { -1011, 10, -4 }, { 19843, 10, -4 }, { 12563, 10, -4 }, { 8992, 10, -4 }, { 7562, 10, -4 }, { 34901, 10, -4 }, { 21496, 10, -4 }, { -42158, 10, -4 }, { 12545, 10, -4 }, { -3261, 10, -3 }, { -53796, 10, -4 }, { -46567, 10, -4 }, { -48191, 10, -4 }, { -13846, 10, -4 }, { -1711, 10, -3 }, { 5407, 10, -4 }, { -2175, 10, -4 }, { -4697, 10, -4 }, { 12782, 10, -4 }, { 10085, 10, -4 }, { 44685, 10, -4 }, { 29969, 10, -4 } }, z { { 3727, 10, -4 }, { -249, 10, -4 }, { 7347, 10, -4 }, { 12354, 10, -4 }, { -5721, 10, -4 }, { -21477, 10, -4 }, { -887, 10, -4 }, { -4056, 10, -4 }, { -11015, 10, -4 }, { -3563, 10, -4 }, { -10805, 10, -4 }, { 94, 10, -3 }, { -2226, 10, -4 }, { -132, 10, -3 }, { 5941, 10, -4 }, { 9443, 10, -4 }, { 5019, 10, -4 }, { -1106, 10, -4 }, { -1715, 10, -3 }, { 19295, 10, -4 }, { -15, 10, -2 }, { 21642, 10, -4 }, { 717, 10, -4 }, { 321, 10, -4 }, { 1415, 10, -3 }, { -8459, 10, -4 }, { 1431, 10, -4 }, { -3612, 10, -4 }, { 9845, 10, -4 }, { -12764, 10, -4 }, { 1833, 10, -4 }, { -8098, 10, -4 }, { -5127, 10, -4 }, { -212, 10, -3 }, { 26571, 10, -4 }, { -9571, 10, -4 }, { -24805, 10, -4 }, { -21833, 10, -4 }, { -2271, 10, -4 }, { 31126, 10, -4 }, { 877, 10, -4 }, { 24699, 10, -4 }, { -15894, 10, -4 }, { 17131, 10, -4 }, { -23327, 10, -4 }, { 1304, 10, -3 }, { -24401, 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 "005E605500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1093325, 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 { 66093, 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 18337395920262491216", "10917259 128 18267851939630339080", "11049842 53 18057305211601435730", "11410812 94 18269561697597127820", "11477941 20 17841141470482545782", "11720765 8 17343222914382056302", "12107183 9 18192697970192695242", "12788726 201 18265880519097220539", "12895836 83 18341895199220807435", "12895837 130 18336551637192049092", "13540713 5 18264467581698243122", "13627167 48 18129398015685284232", "13726171 33 18341339903215652041", "13757389 114 18201717410109257791", "13782708 43 10591169442091889321", "14114211 80 18059583417326386273", "14251764 75 18337676312775093824", "14294032 229 18270967946445005187", "14394314 77 18337397050292914805", "14790565 3 18268989800260821459", "15198563 99 17913476116071838167", "15439362 3 18410577280510699518", "15513586 35 17098915042203278804", "155225 6 18267024955977027817", "15575132 122 18411982421525085353", "15685185 35 17823709757428148300", "16112460 7 18186519921698346148", "16120349 67 18115888411526774022", "16126227 98 18413393150540758953", "16988056 13 16900175669751250655", "16992752 21 18200024175530437839", "18393751 57 18189903024777649107", "19319366 153 18114455661317313475", "19438510 23 18187086161195354778", "20511986 3 18113609071449220581", "21033650 10 18264787604733734014", "21133410 127 18117842101069864236", "21133410 52 17982452904762946095", "21302155 148 18337669720279687217", "21774942 28 18338515361572027620", "22864921 10 18115872893425240964", "23559900 14 17479447942576475435", "23569914 152 17628658362309290718", "23569943 247 9006473037178544253", "245318 6 18189347779151564021", "24771750 20 17988649532393923815", "249057 25 18117251827251780650", "2838139 119 18265614471905644258", "3388396 114 17259059026573804004", "3552219 110 17970061365346153823", "3610482 184 18335425724717218774", "38570 142 18113911429232417382", "3918712 181 18410569578758729000", "44249763 50 17845640582058690154", "445580 204 18336547213744999112", "44802255 64 17630617932521652494", "4487111 67 18338795594243523328", "44880568 143 18127700542396178132", "4516262 110 18041270032847681886", "46194498 28 16699759327719672906", "5219985 13 18269832034900447087", "54583773 228 18409725142209317797", "550186 7 18131355245188092454", "550186 72 18337668625607053933", "5776283 40 18268149928012802936", "5911458 16 18113904901045482748", "6034566 193 18270971141921051801", "6036956 94 18192988228404023141", "6058803 2 18192123002156375714", "636775 72 18194960984313657032", "6475588 51 18193835062710717764", "6608658 132 18270663364596710799", "6700243 42 17554075477092376062", "7288768 16 17748830730158064363", "7808743 9 18341604923793076723", "7970288 3 10231765474518034152", "9982175 49 17604721108919162620" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61524, 10, -2 }, { 1833, 10, -2 }, { 573, 10, -2 }, { 148, 10, -2 }, { 1705, 10, -2 }, { 8, 10, -2 }, { -14, 10, -2 }, { -2331, 10, -2 }, { 32, 10, -1 }, { -581, 10, -2 }, { 131, 10, -2 }, { 193, 10, -2 }, { 67, 10, -2 }, { -395, 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 { 1360471, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3317, 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, 11, 30, 9, 22, 12, 17, 19, 18, 33, 13, 24, 2, 27, 20, 28, 32, 25, 5, 26, 31, 4, 3, 21, 7, 23, 29, 14, 6, 8, 16, 10, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.18", "10 0.03", "11 0.37", "12 0.62", "13 0.12", "14 -0.11", "15 0.09", "16 0.09", "17 0.05", "18 -0.15", "19 0.06", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "28 0.09", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.63", "32 0.63", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.5", "47 0.5", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.11", "9 -0.51" } }, { 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 { 52, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 4 5 31 anion", "3 6 7 32 anion", "5 2 15 16 20 22 rings", "5 8 9 10 11 12 rings", "6 13 18 21 23 24 27 rings", "6 17 25 26 28 29 30 rings" } } }, count { heavy-atom 32, 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 1 } } }