PC-Compounds ::= { { id { id cid 14060789 }, 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, 61, 62, 63, 64, 65, 66, 67 }, element { o, o, 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, 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, 3, 4, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 14, 18, 17, 23, 16, 24, 33, 18, 23, 24, 32, 67, 12, 16, 40, 11, 23, 41, 13, 16, 34, 15, 24, 35, 18, 36, 37, 20, 21, 22, 19, 38, 39, 25, 26, 27, 28, 29, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 30, 60, 31, 61, 32, 62, 32, 63, 64, 65, 66 }, order { single, single, single, single, double, single, single, double, double, 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, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 10, top 13, bottom 16, below 34, parity any, type tetrahedral }, tetrahedral { center 12, above 9, top 15, bottom 24, below 35, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 37701, 10, -4 }, { 26404, 10, -4 }, { 549, 10, -4 }, { -41422, 10, -4 }, { 31077, 10, -4 }, { 8991, 10, -4 }, { -25758, 10, -4 }, { -48367, 10, -4 }, { -10467, 10, -4 }, { 20154, 10, -4 }, { 12698, 10, -4 }, { -23049, 10, -4 }, { 21176, 10, -4 }, { 46914, 10, -4 }, { -32154, 10, -4 }, { 451, 10, -4 }, { 24973, 10, -4 }, { 30375, 10, -4 }, { -36481, 10, -4 }, { 39054, 10, -4 }, { 54109, 10, -4 }, { 56866, 10, -4 }, { 17681, 10, -4 }, { -30035, 10, -4 }, { 27243, 10, -4 }, { 35497, 10, -4 }, { 1091, 10, -3 }, { -28764, 10, -4 }, { -48193, 10, -4 }, { -3276, 10, -3 }, { -52189, 10, -4 }, { -44473, 10, -4 }, { -48712, 10, -4 }, { 9259, 10, -4 }, { -20768, 10, -4 }, { 14643, 10, -4 }, { 27255, 10, -4 }, { -27074, 10, -4 }, { -4113, 10, -3 }, { -9685, 10, -4 }, { 27336, 10, -4 }, { 30222, 10, -4 }, { 35574, 10, -4 }, { 45287, 10, -4 }, { 4694, 10, -3 }, { 5937, 10, -3 }, { 61374, 10, -4 }, { 52943, 10, -4 }, { 60423, 10, -4 }, { 65595, 10, -4 }, { 36055, 10, -4 }, { 18873, 10, -4 }, { 28904, 10, -4 }, { 45575, 10, -4 }, { 3418, 10, -3 }, { 35038, 10, -4 }, { 3032, 10, -4 }, { 8204, 10, -4 }, { 10352, 10, -4 }, { -19633, 10, -4 }, { -54352, 10, -4 }, { -26707, 10, -4 }, { -61341, 10, -4 }, { -5197, 10, -3 }, { -42565, 10, -4 }, { -5755, 10, -3 }, { -56669, 10, -4 } }, y { { 28509, 10, -4 }, { -3145, 10, -3 }, { -162, 10, -3 }, { 25426, 10, -4 }, { 10403, 10, -4 }, { -24668, 10, -4 }, { 30336, 10, -4 }, { -1307, 10, -3 }, { 8374, 10, -4 }, { -9866, 10, -4 }, { 2051, 10, -4 }, { 10312, 10, -4 }, { 14653, 10, -4 }, { 32325, 10, -4 }, { -1967, 10, -4 }, { 2465, 10, -4 }, { -44789, 10, -4 }, { 17259, 10, -4 }, { -4936, 10, -4 }, { 35107, 10, -4 }, { 44936, 10, -4 }, { 20918, 10, -4 }, { -22222, 10, -4 }, { 23151, 10, -4 }, { -44581, 10, -4 }, { -53446, 10, -4 }, { -4975, 10, -3 }, { -13326, 10, -4 }, { 72, 10, -3 }, { -1606, 10, -3 }, { -2015, 10, -4 }, { -10404, 10, -4 }, { 37225, 10, -4 }, { 1166, 10, -4 }, { 11604, 10, -4 }, { 23419, 10, -4 }, { 13953, 10, -4 }, { -10831, 10, -4 }, { -756, 10, -4 }, { 11515, 10, -4 }, { -934, 10, -3 }, { 41257, 10, -4 }, { 26166, 10, -4 }, { 40523, 10, -4 }, { 52988, 10, -4 }, { 43094, 10, -4 }, { 485, 10, -2 }, { 12445, 10, -4 }, { 17006, 10, -4 }, { 24443, 10, -4 }, { -3858, 10, -3 }, { -40624, 10, -4 }, { -54748, 10, -4 }, { -49616, 10, -4 }, { -53233, 10, -4 }, { -63863, 10, -4 }, { -45774, 10, -4 }, { -47251, 10, -4 }, { -6065, 10, -3 }, { -17814, 10, -4 }, { 7214, 10, -4 }, { -22605, 10, -4 }, { 2442, 10, -4 }, { 36677, 10, -4 }, { 46119, 10, -4 }, { 37805, 10, -4 }, { -8337, 10, -4 } }, z { { 589, 10, -4 }, { -937, 10, -3 }, { -27449, 10, -4 }, { -19311, 10, -4 }, { 13251, 10, -4 }, { 3983, 10, -4 }, { -3206, 10, -4 }, { 38142, 10, -4 }, { -9654, 10, -4 }, { -9972, 10, -4 }, { -6792, 10, -4 }, { -16459, 10, -4 }, { -8595, 10, -4 }, { 10854, 10, -4 }, { -14966, 10, -4 }, { -15854, 10, -4 }, { -436, 10, -3 }, { 3147, 10, -4 }, { -786, 10, -4 }, { 23658, 10, -4 }, { 6121, 10, -4 }, { 12939, 10, -4 }, { -4322, 10, -4 }, { -12183, 10, -4 }, { 10749, 10, -4 }, { -11253, 10, -4 }, { -7687, 10, -4 }, { 7255, 10, -4 }, { 4255, 10, -4 }, { 20336, 10, -4 }, { 17336, 10, -4 }, { 25376, 10, -4 }, { -15775, 10, -4 }, { 3592, 10, -4 }, { -27122, 10, -4 }, { -9503, 10, -4 }, { -17695, 10, -4 }, { -19006, 10, -4 }, { -21177, 10, -4 }, { -24, 10, -4 }, { -17136, 10, -4 }, { 21572, 10, -4 }, { 28888, 10, -4 }, { 30873, 10, -4 }, { 4147, 10, -4 }, { -3318, 10, -4 }, { 13494, 10, -4 }, { 18619, 10, -4 }, { 3337, 10, -4 }, { 18564, 10, -4 }, { 13302, 10, -4 }, { 16556, 10, -4 }, { 14507, 10, -4 }, { -9279, 10, -4 }, { -22132, 10, -4 }, { -7914, 10, -4 }, { -1238, 10, -4 }, { -18013, 10, -4 }, { -6621, 10, -4 }, { 3444, 10, -4 }, { -1901, 10, -4 }, { 26549, 10, -4 }, { 21139, 10, -4 }, { -5343, 10, -4 }, { -17453, 10, -4 }, { -22182, 10, -4 }, { 39956, 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 "00D68CF500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 85204, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50747, 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 { "10074138 170 17619330444523623074", "10290309 65 18410574023954337244", "10794284 68 16671087474840015524", "11070050 100 18200047268672347754", "11578080 2 18341614798529499857", "1200032 147 15982614846950249267", "12202916 173 17825098466695024195", "12422481 6 17968935422087860490", "12549972 3 18189341165096918153", "12988421 55 18199189675293313056", "13540713 4 18188209793596945581", "13583140 156 18341331080846254685", "15351339 4 16530030560939266925", "17913733 40 18342173410101293312", "17974551 9 18121220870558436653", "18393751 57 18123190375056663953", "1979834 28 18117302417497025651", "21120745 212 17478912484893222446", "23559900 14 18122612873474118205", "244849 19 18335143033831797895", "24941158 1 18339646637828379242", "255183 313 17978513358003132634", "4015057 19 17979898437642751085", "469060 322 18123741217750465981", "5171179 24 18264488391056852367", "5265222 85 18190195649494404172", "563151 74 18343019982715656537", "59755656 520 18056485182601671608", "6371380 46 17538558817024521381", "6695519 79 18270408311683636305", "7288768 16 17701270362671417744", "7399639 24 18336274543182635835", "79837 15 18051115184864628894", "9981440 41 18266434646717583293" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62221, 10, -2 }, { 1237, 10, -2 }, { 748, 10, -2 }, { 261, 10, -2 }, { 158, 10, -2 }, { 731, 10, -2 }, { 155, 10, -2 }, { -1092, 10, -2 }, { 677, 10, -2 }, { -1234, 10, -2 }, { -92, 10, -2 }, { 34, 10, -1 }, { -24, 10, -2 }, { 643, 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 { 126745, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3619, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 125, 15, 85, 46, 71, 78, 94, 120, 66, 91, 113, 6, 74, 101, 72, 64, 135, 38, 67, 54, 131, 44, 75, 19, 92, 79, 133, 10, 128, 110, 105, 84, 27, 33, 103, 41, 108, 107, 18, 37, 31, 58, 87, 81, 93, 88, 25, 116, 73, 119, 47, 65, 40, 35, 114, 123, 17, 29, 52, 89, 80, 134, 7, 129, 111, 117, 112, 69, 62, 97, 8, 83, 96, 99, 26, 22, 61, 90, 55, 56, 136, 2, 124, 32, 36, 24, 126, 23, 127, 63, 34, 39, 12, 95, 14, 70, 68, 115, 42, 51, 76, 109, 106, 102, 53, 118, 16, 50, 57, 45, 30, 48, 130, 43, 13, 104, 60, 20, 5, 49, 9, 86, 122, 98, 28, 82, 121, 21, 132, 100, 11, 59, 77, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.43", "10 -0.73", "11 0.36", "12 0.36", "13 0.06", "14 0.28", "15 0.14", "16 0.57", "17 0.28", "18 0.66", "19 -0.14", "2 -0.43", "23 0.78", "24 0.66", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 0.28", "4 -0.43", "40 0.37", "41 0.37", "5 -0.57", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "67 0.45", "7 -0.57", "8 -0.53", "9 -0.73" } }, { 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 { 15, 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 { "10", "1 10 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "4 14 20 21 22 hydrophobe", "4 17 25 26 27 hydrophobe", "6 19 28 29 30 31 32 rings" } } }, count { heavy-atom 33, 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 8 } } }