PC-Compounds ::= { { id { id cid 24106147 }, 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 }, element { cl, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 22, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 19, 8, 11, 13, 22, 23, 9, 23, 35, 8, 12, 8, 10, 16, 10, 19, 30, 12, 24, 25, 17, 18, 18, 20, 26, 17, 20, 27, 21, 31, 32, 33, 21, 34, 36, 23, 37, 38, 28, 39, 29, 40, 41, 42, 43, 44, 45, 46, 29, 47, 48 }, order { single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, double, double, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -1359, 10, -4 }, { 31986, 10, -4 }, { -34267, 10, -4 }, { -8413, 10, -4 }, { -8199, 10, -4 }, { 50523, 10, -4 }, { 28109, 10, -4 }, { 37639, 10, -4 }, { 533, 10, -3 }, { 14536, 10, -4 }, { 48087, 10, -4 }, { 56654, 10, -4 }, { -47091, 10, -4 }, { -63783, 10, -4 }, { -69439, 10, -4 }, { 32474, 10, -4 }, { -56425, 10, -4 }, { -5077, 10, -3 }, { 9695, 10, -4 }, { -73119, 10, -4 }, { 23268, 10, -4 }, { -29086, 10, -4 }, { -14072, 10, -4 }, { 52799, 10, -4 }, { 70419, 10, -4 }, { -67717, 10, -4 }, { -79421, 10, -4 }, { 66464, 10, -4 }, { 75177, 10, -4 }, { 11441, 10, -4 }, { 42996, 10, -4 }, { -539, 10, -2 }, { -43447, 10, -4 }, { -83262, 10, -4 }, { -14441, 10, -4 }, { 26831, 10, -4 }, { -32958, 10, -4 }, { -31298, 10, -4 }, { 46055, 10, -4 }, { 77314, 10, -4 }, { -71775, 10, -4 }, { -59144, 10, -4 }, { -75286, 10, -4 }, { -7842, 10, -3 }, { -78006, 10, -4 }, { -89661, 10, -4 }, { 70317, 10, -4 }, { 85774, 10, -4 } }, y { { 48295, 10, -4 }, { -12723, 10, -4 }, { -531, 10, -3 }, { -4245, 10, -4 }, { 19074, 10, -4 }, { 4659, 10, -4 }, { 14088, 10, -4 }, { 325, 10, -3 }, { 21987, 10, -4 }, { 11517, 10, -4 }, { -18593, 10, -4 }, { -7785, 10, -4 }, { -7838, 10, -4 }, { -23319, 10, -4 }, { -52, 10, -4 }, { 27132, 10, -4 }, { 2512, 10, -4 }, { -20753, 10, -4 }, { 35029, 10, -4 }, { -12968, 10, -4 }, { 37602, 10, -4 }, { 7597, 10, -4 }, { 6606, 10, -4 }, { -31811, 10, -4 }, { -10325, 10, -4 }, { -37129, 10, -4 }, { 11013, 10, -4 }, { -34049, 10, -4 }, { -2346, 10, -3 }, { 1469, 10, -4 }, { 29382, 10, -4 }, { 12615, 10, -4 }, { -28776, 10, -4 }, { -1498, 10, -3 }, { 27104, 10, -4 }, { 47709, 10, -4 }, { 11925, 10, -4 }, { 14175, 10, -4 }, { -40128, 10, -4 }, { -2127, 10, -4 }, { -42539, 10, -4 }, { -42709, 10, -4 }, { -36924, 10, -4 }, { 16487, 10, -4 }, { 18003, 10, -4 }, { 7198, 10, -4 }, { -44205, 10, -4 }, { -25391, 10, -4 } }, z { { 2896, 10, -4 }, { 3472, 10, -4 }, { -85, 10, -2 }, { -5327, 10, -4 }, { -1981, 10, -4 }, { -94, 10, -3 }, { 1554, 10, -4 }, { 1133, 10, -4 }, { 8, 10, -4 }, { -381, 10, -4 }, { 1584, 10, -4 }, { -717, 10, -4 }, { -4246, 10, -4 }, { 3839, 10, -4 }, { 618, 10, -4 }, { 3876, 10, -4 }, { -3699, 10, -4 }, { -477, 10, -4 }, { 2331, 10, -4 }, { 4386, 10, -4 }, { 4264, 10, -4 }, { -6028, 10, -4 }, { -4412, 10, -4 }, { 2098, 10, -4 }, { -257, 10, -3 }, { 7866, 10, -4 }, { 1192, 10, -4 }, { 233, 10, -4 }, { -2072, 10, -4 }, { -2609, 10, -4 }, { 5441, 10, -4 }, { -6804, 10, -4 }, { -943, 10, -4 }, { 7752, 10, -4 }, { -1582, 10, -4 }, { 6093, 10, -4 }, { 3289, 10, -4 }, { -14505, 10, -4 }, { 3891, 10, -4 }, { -4377, 10, -4 }, { -74, 10, -3 }, { 11785, 10, -4 }, { 15781, 10, -4 }, { 10617, 10, -4 }, { -7121, 10, -4 }, { 455, 10, -4 }, { 592, 10, -4 }, { -3501, 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 "016FD4A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 883063, 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 { 4068, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 18411699851332064800", "10625338 86 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"16992752 21 18340497669056346788", "17492 89 18411416254514941961", "19301679 30 18199752436521627630", "1979834 28 17275110513697221046", "19841028 212 18335137554139798666", "20165401 70 18269552913761649711", "20505436 4 17342660299156645700", "21049683 271 18408608093671019852", "21130935 74 18268151040894037811", "21267235 1 18341050727599598502", "21682296 61 18408887360780897075", "21716022 299 18261126196427142724", "23522609 53 18122096218911039597", "23559900 14 18338509842101066129", "23729398 52 18339080523381644896", "24771750 20 17827363494934583020", "24893989 43 17556585675086865646", "2748736 6 9223229628814572718", "3004659 81 18113052727751183604", "3421961 26 18341045311198049312", "4073 2 18043531831708715889", "4107672 100 17531804633191047197", "4144715 1 18188492518799633377", "437815 12 18335143089587310283", "439807 62 18334576802560428910", "4461854 278 17703789224312081918", "46194498 28 17676481791883495228", "465052 167 18343584049349772318", "5104073 3 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software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 322, 10, 0 } } } } }, 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, 51, 96, 83, 105, 28, 169, 170, 177, 85, 23, 87, 56, 20, 66, 16, 106, 9, 47, 99, 147, 54, 70, 163, 7, 180, 174, 182, 26, 59, 166, 36, 86, 34, 175, 159, 111, 143, 60, 112, 127, 95, 49, 31, 129, 116, 176, 43, 154, 152, 77, 69, 157, 82, 141, 55, 148, 10, 61, 102, 110, 108, 126, 48, 113, 158, 139, 146, 57, 11, 79, 100, 101, 14, 5, 98, 90, 22, 67, 167, 118, 12, 123, 33, 63, 93, 149, 130, 68, 156, 136, 62, 97, 84, 131, 24, 27, 178, 73, 91, 46, 160, 140, 173, 103, 164, 39, 172, 122, 17, 133, 120, 94, 71, 6, 150, 125, 35, 171, 13, 121, 40, 115, 132, 145, 134, 162, 128, 65, 81, 109, 107, 32, 15, 142, 29, 151, 181, 64, 75, 161, 119, 30, 183, 179, 114, 155, 45, 92, 41, 52, 80, 44, 153, 25, 165, 104, 88, 117, 138, 37, 3, 42, 21, 168, 78, 124, 76, 72, 74, 89, 38, 18, 137, 19, 4, 135, 53, 2, 58, 144, 50, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 -0.15", "11 0.04", "12 0.23", "13 0.08", "14 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.34", "23 0.57", "24 -0.15", "25 -0.15", "26 0.14", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "39 0.15", "4 -0.57", "40 0.15", "47 0.15", "48 0.15", "5 -0.55", "6 -0.57", "7 0.05", "8 0.33", "9 0.12" } }, { 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 { 6, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 2 6 8 11 12 rings", "6 11 12 24 25 28 29 rings", "6 13 14 15 17 18 20 rings", "6 7 9 10 16 19 21 rings" } } }, count { heavy-atom 29, 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 2 } } }