PC-Compounds ::= { { id { id cid 11166039 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { 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, c, c, c, c, h, h, h, h, h, h, h, h, h, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 10, 16, 19, 7, 8, 9, 10, 11, 20, 14, 25, 26, 12, 13, 32, 10, 33, 34, 15, 35, 36, 14, 16, 37, 38, 39, 40, 41, 42, 19, 21, 22, 17, 18, 23, 19, 24, 43, 44, 45, 29, 46, 30, 47, 27, 48, 28, 49, 50, 51, 52, 53, 54, 55, 28, 56, 57, 31, 58, 31, 59, 60 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 16047, 10, -4 }, { -18495, 10, -4 }, { -27619, 10, -4 }, { 25012, 10, -4 }, { -5186, 10, -4 }, { -10054, 10, -4 }, { 20864, 10, -4 }, { 13853, 10, -4 }, { 30322, 10, -4 }, { 8554, 10, -4 }, { -13817, 10, -4 }, { 32954, 10, -4 }, { 10056, 10, -4 }, { -15954, 10, -4 }, { 35297, 10, -4 }, { -20608, 10, -4 }, { -30005, 10, -4 }, { -32341, 10, -4 }, { -25477, 10, -4 }, { -10957, 10, -4 }, { 48523, 10, -4 }, { 2659, 10, -3 }, { -36613, 10, -4 }, { -41305, 10, -4 }, { -16109, 10, -4 }, { 1076, 10, -4 }, { -45537, 10, -4 }, { -47877, 10, -4 }, { 53134, 10, -4 }, { 312, 10, -2 }, { 44472, 10, -4 }, { 16931, 10, -4 }, { 6164, 10, -4 }, { 17465, 10, -4 }, { 38833, 10, -4 }, { 22968, 10, -4 }, { 41436, 10, -4 }, { 30419, 10, -4 }, { 36243, 10, -4 }, { 5385, 10, -4 }, { 14102, 10, -4 }, { 1919, 10, -4 }, { -21897, 10, -4 }, { -7576, 10, -4 }, { -7277, 10, -4 }, { 55351, 10, -4 }, { 16261, 10, -4 }, { -34946, 10, -4 }, { -43309, 10, -4 }, { -23019, 10, -4 }, { -21698, 10, -4 }, { -8406, 10, -4 }, { 9519, 10, -4 }, { 4521, 10, -4 }, { -1886, 10, -4 }, { -50658, 10, -4 }, { -54826, 10, -4 }, { 63466, 10, -4 }, { 2446, 10, -3 }, { 48061, 10, -4 } }, y { { 17647, 10, -4 }, { 24449, 10, -4 }, { -28164, 10, -4 }, { 14816, 10, -4 }, { 9891, 10, -4 }, { -18302, 10, -4 }, { 28795, 10, -4 }, { 6543, 10, -4 }, { 9897, 10, -4 }, { 11904, 10, -4 }, { 3583, 10, -4 }, { 37388, 10, -4 }, { 29858, 10, -4 }, { -9671, 10, -4 }, { -427, 10, -3 }, { 12375, 10, -4 }, { 6127, 10, -4 }, { -7597, 10, -4 }, { -16085, 10, -4 }, { 14861, 10, -4 }, { -6617, 10, -4 }, { -14784, 10, -4 }, { 14069, 10, -4 }, { -13418, 10, -4 }, { -21221, 10, -4 }, { -26785, 10, -4 }, { 8238, 10, -4 }, { -5487, 10, -4 }, { -19743, 10, -4 }, { -2791, 10, -3 }, { -30389, 10, -4 }, { 32869, 10, -4 }, { 5071, 10, -4 }, { -3403, 10, -4 }, { 15837, 10, -4 }, { 1011, 10, -3 }, { 35271, 10, -4 }, { 47972, 10, -4 }, { 36418, 10, -4 }, { 39764, 10, -4 }, { 29367, 10, -4 }, { 227, 10, -2 }, { 14643, 10, -4 }, { 25135, 10, -4 }, { 8629, 10, -4 }, { 1596, 10, -4 }, { -13031, 10, -4 }, { 24795, 10, -4 }, { -24098, 10, -4 }, { -13314, 10, -4 }, { -30626, 10, -4 }, { -22146, 10, -4 }, { -25411, 10, -4 }, { -24465, 10, -4 }, { -37326, 10, -4 }, { 14403, 10, -4 }, { -1002, 10, -3 }, { -21674, 10, -4 }, { -36198, 10, -4 }, { -40608, 10, -4 } }, z { { 25356, 10, -4 }, { 1026, 10, -4 }, { 2572, 10, -4 }, { -287, 10, -4 }, { 19813, 10, -4 }, { 20647, 10, -4 }, { -1579, 10, -4 }, { 4159, 10, -4 }, { -1301, 10, -3 }, { 17398, 10, -4 }, { 11258, 10, -4 }, { -5046, 10, -4 }, { -12255, 10, -4 }, { 11819, 10, -4 }, { -1191, 10, -3 }, { 1374, 10, -4 }, { -8076, 10, -4 }, { -7656, 10, -4 }, { 2253, 10, -4 }, { 32344, 10, -4 }, { -8416, 10, -4 }, { -14409, 10, -4 }, { -17533, 10, -4 }, { -16711, 10, -4 }, { 33555, 10, -4 }, { 16647, 10, -4 }, { -2653, 10, -3 }, { -26121, 10, -4 }, { -7401, 10, -4 }, { -13393, 10, -4 }, { -989, 10, -3 }, { 7775, 10, -4 }, { -3422, 10, -4 }, { 7001, 10, -4 }, { -16508, 10, -4 }, { -21151, 10, -4 }, { 1563, 10, -4 }, { -3665, 10, -4 }, { -1544, 10, -3 }, { -11504, 10, -4 }, { -22431, 10, -4 }, { -11619, 10, -4 }, { 32108, 10, -4 }, { 3402, 10, -3 }, { 40553, 10, -4 }, { -6429, 10, -4 }, { -17279, 10, -4 }, { -18053, 10, -4 }, { -16599, 10, -4 }, { 36677, 10, -4 }, { 33076, 10, -4 }, { 41283, 10, -4 }, { 2348, 10, -3 }, { 6516, 10, -4 }, { 16837, 10, -4 }, { -33859, 10, -4 }, { -33131, 10, -4 }, { -4666, 10, -4 }, { -1535, 10, -3 }, { -9101, 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 "00AA615700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1309334, 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 { 45692, 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 { "11135926 11 18267602367253997116", "11285246 1 18339647737050272087", "11621639 336 17328860994173259093", "11640471 11 15720493508239607017", "11720765 8 18201138980376256956", "12156800 1 15075336081413926322", "12553582 1 17906489591644391222", "12788726 201 17900828141790473100", "13383661 66 16831197288588507903", "13911987 19 17622735631750872400", "14068700 675 17131538458411059358", "14251757 17 18335415794478432831", "14659021 117 18264487274676286660", "15163728 17 15792571834327201055", "19315092 285 16844711170791731533", "20465049 17 17968376737242848253", "20775438 99 17482790788358160487", "20775530 9 18201450129608706126", "21033650 10 16081939277100342624", "21285901 2 17756430718239214219", "21756936 100 14129354991567899702", "21857420 4 16095946737220712989", "21987440 362 16304524226433868260", "23559900 14 18339350959220662500", "23598288 3 17271766907084457032", "238 59 18341891952178000758", "25222932 49 16053472989518373285", "25265897 201 17531819089396681661", "3027735 51 17612320645479502342", "312425 83 17313399966889500214", "392239 28 11239416191200426524", "4015057 19 18410015420897904356", "4280585 95 18337097957417202654", "46194498 28 18117001180900805030", "469060 322 16415479324504491247", "513532 50 18192402290935502124", "5252454 2 11963681044604212558", "550186 7 16884985345831579252", "57527295 17 17631729503985155929", "57527585 103 17904241123877008362", "6523845 18 17531248319046253013", "7399639 24 17541402549046129752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60541, 10, -2 }, { 933, 10, -2 }, { 398, 10, -2 }, { 308, 10, -2 }, { 292, 10, -2 }, { 82, 10, -2 }, { 199, 10, -2 }, { -376, 10, -2 }, { -882, 10, -2 }, { 344, 10, -2 }, { 17, 10, -2 }, { -286, 10, -2 }, { -45, 10, -2 }, { 166, 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 { 1298124, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3364, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 55, 24, 56, 65, 61, 53, 2, 79, 54, 44, 71, 67, 75, 50, 20, 72, 38, 16, 19, 28, 77, 22, 76, 47, 27, 21, 25, 26, 3, 57, 69, 8, 18, 11, 15, 51, 46, 17, 14, 30, 41, 74, 32, 35, 66, 68, 5, 33, 62, 29, 37, 59, 73, 60, 6, 43, 13, 64, 70, 36, 52, 58, 9, 31, 48, 4, 34, 49, 63, 78, 10, 12, 42, 23, 40, 7, 45 } } } } }, 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 -0.57", "10 0.57", "11 0.12", "14 0.11", "15 -0.14", "16 0.47", "17 0.09", "18 0.09", "19 0.47", "2 -0.57", "20 0.3", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.37", "26 0.37", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.81", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.47", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.84", "60 0.15", "7 0.27", "8 0.33", "9 0.41" } }, { 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 { 8, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "3 7 12 13 hydrophobe", "6 11 14 16 17 18 19 rings", "6 15 21 22 29 30 31 rings", "6 17 18 23 24 27 28 rings" } } }, count { heavy-atom 31, 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 } } }