PC-Compounds ::= { { id { id cid 4078 }, 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 }, element { s, s, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 4, 4, 4, 5, 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, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 16, 17, 3, 21, 26, 6, 10, 13, 12, 14, 15, 7, 8, 27, 9, 28, 29, 12, 30, 31, 11, 32, 33, 11, 34, 35, 36, 37, 38, 39, 40, 41, 42, 16, 18, 17, 19, 20, 22, 21, 43, 24, 44, 23, 45, 23, 25, 46, 47, 25, 48, 49, 50, 51, 52 }, 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, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 21, bottom 26, below -1, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 8, below 27, parity any, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -37885, 10, -4 }, { -15744, 10, -4 }, { -1906, 10, -4 }, { 37966, 10, -4 }, { -7851, 10, -4 }, { 29264, 10, -4 }, { 34853, 10, -4 }, { 14842, 10, -4 }, { 49268, 10, -4 }, { 51786, 10, -4 }, { 57845, 10, -4 }, { 5693, 10, -4 }, { 33034, 10, -4 }, { -17018, 10, -4 }, { -10528, 10, -4 }, { -30889, 10, -4 }, { -23754, 10, -4 }, { -12732, 10, -4 }, { -189, 10, -4 }, { -39932, 10, -4 }, { -2176, 10, -3 }, { -26354, 10, -4 }, { -35377, 10, -4 }, { -2831, 10, -4 }, { -15926, 10, -4 }, { -13875, 10, -4 }, { 2905, 10, -3 }, { 29159, 10, -4 }, { 34314, 10, -4 }, { 14937, 10, -4 }, { 10757, 10, -4 }, { 4964, 10, -3 }, { 53228, 10, -4 }, { 58089, 10, -4 }, { 52155, 10, -4 }, { 58772, 10, -4 }, { 67964, 10, -4 }, { 5567, 10, -4 }, { 9336, 10, -4 }, { 31234, 10, -4 }, { 40241, 10, -4 }, { 23848, 10, -4 }, { -2213, 10, -4 }, { 10302, 10, -4 }, { -50654, 10, -4 }, { -36563, 10, -4 }, { -42564, 10, -4 }, { 5383, 10, -4 }, { -18033, 10, -4 }, { -23653, 10, -4 }, { -9681, 10, -4 }, { -7115, 10, -4 } }, y { { 15288, 10, -4 }, { -44356, 10, -4 }, { -44215, 10, -4 }, { -6396, 10, -4 }, { 7363, 10, -4 }, { -2192, 10, -4 }, { 10568, 10, -4 }, { 65, 10, -3 }, { 8759, 10, -4 }, { -8714, 10, -4 }, { 3789, 10, -4 }, { 4316, 10, -4 }, { -18455, 10, -4 }, { -3412, 10, -4 }, { 20713, 10, -4 }, { -1088, 10, -4 }, { 25426, 10, -4 }, { -16857, 10, -4 }, { 29755, 10, -4 }, { -11808, 10, -4 }, { -27472, 10, -4 }, { 38652, 10, -4 }, { -24946, 10, -4 }, { 42875, 10, -4 }, { 47337, 10, -4 }, { -4558, 10, -3 }, { -10199, 10, -4 }, { 13352, 10, -4 }, { 19014, 10, -4 }, { 8389, 10, -4 }, { -81, 10, -2 }, { 1542, 10, -4 }, { 18233, 10, -4 }, { -11511, 10, -4 }, { -17026, 10, -4 }, { 11681, 10, -4 }, { 1596, 10, -4 }, { -374, 10, -3 }, { 12901, 10, -4 }, { -26663, 10, -4 }, { -21942, 10, -4 }, { -16464, 10, -4 }, { -19389, 10, -4 }, { 27112, 10, -4 }, { -10025, 10, -4 }, { 42334, 10, -4 }, { -33053, 10, -4 }, { 4958, 10, -3 }, { 57528, 10, -4 }, { -44594, 10, -4 }, { -55386, 10, -4 }, { -37791, 10, -4 } }, z { { 3425, 10, -4 }, { 1586, 10, -4 }, { 7458, 10, -4 }, { -8963, 10, -4 }, { 4676, 10, -4 }, { 2263, 10, -4 }, { 8879, 10, -4 }, { -2169, 10, -4 }, { 13456, 10, -4 }, { -4406, 10, -4 }, { 1925, 10, -4 }, { 9469, 10, -4 }, { -15679, 10, -4 }, { 3725, 10, -4 }, { 72, 10, -3 }, { 2855, 10, -4 }, { -451, 10, -4 }, { 3243, 10, -4 }, { -2563, 10, -4 }, { 1834, 10, -4 }, { 2177, 10, -4 }, { -446, 10, -3 }, { 1504, 10, -4 }, { -6591, 10, -4 }, { -7512, 10, -4 }, { -16401, 10, -4 }, { 9795, 10, -4 }, { 17785, 10, -4 }, { 1888, 10, -4 }, { -9919, 10, -4 }, { -7257, 10, -4 }, { 21708, 10, -4 }, { 17275, 10, -4 }, { -12939, 10, -4 }, { 2762, 10, -4 }, { -5644, 10, -4 }, { 5514, 10, -4 }, { 16933, 10, -4 }, { 15186, 10, -4 }, { -8645, 10, -4 }, { -23174, 10, -4 }, { -21277, 10, -4 }, { 3869, 10, -4 }, { -1891, 10, -4 }, { 1276, 10, -4 }, { -5252, 10, -4 }, { 679, 10, -4 }, { -8945, 10, -4 }, { -10605, 10, -4 }, { -21177, 10, -4 }, { -18777, 10, -4 }, { -20013, 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 "00000FEE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 761827, 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 { 35553, 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 { "10290309 65 18122064200219400504", "10319926 262 18267003000615056906", "10411042 1 18264490774789776827", "1100329 8 18120372318507630843", "11014199 57 18050850223351628931", "11056379 131 18409737244582768500", "11069576 57 16758018204999663103", "11833330 49 18335136531061797673", "12173636 292 18192428576114416996", "12553582 1 18194137427732271727", "12788726 201 18260266369558657040", "13140716 1 17979358891187963843", "138480 1 16392114388838946321", "14251757 5 18264225710751014750", "14508225 48 18267292304816273517", "14725015 67 18267875994582217982", "14790565 3 17907583523693886305", "14844126 61 18334849541520750098", "14910302 57 18341052909263669236", "15042514 8 18408047325122589241", "15230672 131 17975419010941609246", "15927050 60 17980758243494873861", "15961568 22 18191302891837562980", "20600515 1 18270697479125894165", "20693207 138 17987537922100561646", "20775438 99 17046221008225953039", "21033648 29 18197208162241528184", "21796203 349 17540291990451382370", "23366157 5 17323230888957452681", "23557571 272 18413390921611299608", "23559900 14 17764299944401998787", "283562 15 18340765928176276185", "3298306 158 17691972561618982286", "3882209 13 17477734228496524254", "4280585 95 18193825175198986786", "4409770 3 18261940882728753693", "5265222 85 17976849522470543390", "532947 4 16969982567623890718", "7399639 24 18127958905932245216", "9709674 26 18272093794658921598", "9981440 41 18046908182298134865" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52694, 10, -2 }, { 903, 10, -2 }, { 692, 10, -2 }, { 108, 10, -2 }, { 1468, 10, -2 }, { 57, 10, -2 }, { 2, 10, -1 }, { 113, 10, -2 }, { -83, 10, -2 }, { -749, 10, -2 }, { 221, 10, -2 }, { 65, 10, -2 }, { 44, 10, -2 }, { 106, 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 { 109426, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3015, 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, 111, 77, 76, 58, 112, 40, 12, 119, 87, 122, 65, 118, 33, 91, 103, 37, 68, 104, 74, 32, 101, 125, 36, 66, 92, 34, 83, 102, 116, 35, 4, 110, 100, 99, 128, 117, 60, 11, 81, 80, 31, 26, 75, 123, 64, 7, 19, 52, 107, 97, 82, 113, 94, 67, 98, 86, 28, 39, 69, 45, 24, 49, 108, 89, 10, 44, 9, 90, 3, 73, 43, 50, 53, 79, 6, 95, 17, 41, 5, 25, 38, 13, 114, 21, 42, 51, 106, 15, 63, 8, 71, 109, 22, 48, 61, 78, 30, 93, 70, 88, 62, 2, 59, 72, 46, 16, 20, 47, 18, 120, 105, 85, 14, 84, 56, 115, 27, 29, 126, 54, 57, 96, 121, 124, 55, 23, 127 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.2", "10 0.27", "12 0.37", "13 0.27", "14 0.1", "15 0.1", "16 0.1", "17 0.1", "18 -0.15", "19 -0.15", "2 0.24", "20 -0.15", "21 0.06", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "3 -0.5", "4 -0.81", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 0.27" } }, { 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 { 56, 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 { "7", "1 3 acceptor", "1 4 cation", "1 5 cation", "6 1 5 14 15 16 17 rings", "6 14 16 18 20 21 23 rings", "6 15 17 19 22 24 25 rings", "6 4 6 7 9 10 11 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }