PC-Compounds ::= { { id { id cid 659095 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 8, 10, 10, 17, 11, 18, 22, 26, 17, 8, 9, 13, 16, 11, 10, 13, 12, 15, 27, 28, 17, 19, 22, 18, 29, 20, 21, 30, 26, 31, 23, 32, 24, 33, 34, 25, 35, 25, 36, 38, 37 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, double, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { 22518, 10, -4 }, { 2247, 10, -4 }, { 44699, 10, -4 }, { -27752, 10, -4 }, { -8617, 10, -4 }, { 17245, 10, -4 }, { -8868, 10, -4 }, { 26749, 10, -4 }, { 6016, 10, -4 }, { 8963, 10, -4 }, { 40493, 10, -4 }, { 51226, 10, -4 }, { -7276, 10, -4 }, { -13825, 10, -4 }, { 62765, 10, -4 }, { -22062, 10, -4 }, { -6682, 10, -4 }, { 58263, 10, -4 }, { -12492, 10, -4 }, { -29305, 10, -4 }, { -27981, 10, -4 }, { -2306, 10, -3 }, { -42468, 10, -4 }, { -41142, 10, -4 }, { -48386, 10, -4 }, { -21271, 10, -4 }, { 50903, 10, -4 }, { -15857, 10, -4 }, { 73073, 10, -4 }, { 6317, 10, -3 }, { -6085, 10, -4 }, { -24781, 10, -4 }, { -22419, 10, -4 }, { -27304, 10, -4 }, { -48108, 10, -4 }, { -45751, 10, -4 }, { -23939, 10, -4 }, { -58635, 10, -4 } }, y { { 9366, 10, -4 }, { 19361, 10, -4 }, { -19456, 10, -4 }, { 52278, 10, -4 }, { 1627, 10, -3 }, { -12437, 10, -4 }, { -23588, 10, -4 }, { -34, 10, -2 }, { -4975, 10, -4 }, { 8174, 10, -4 }, { -6705, 10, -4 }, { 1875, 10, -4 }, { -10842, 10, -4 }, { 35292, 10, -4 }, { -6116, 10, -4 }, { -28217, 10, -4 }, { 22779, 10, -4 }, { -19011, 10, -4 }, { 435, 10, -2 }, { -28772, 10, -4 }, { -32278, 10, -4 }, { 40763, 10, -4 }, { -33388, 10, -4 }, { -36895, 10, -4 }, { -37449, 10, -4 }, { 53871, 10, -4 }, { 12568, 10, -4 }, { -4056, 10, -4 }, { -2883, 10, -4 }, { -2849, 10, -3 }, { 42298, 10, -4 }, { -25633, 10, -4 }, { -3189, 10, -3 }, { 38087, 10, -4 }, { -33821, 10, -4 }, { -4006, 10, -3 }, { 6269, 10, -3 }, { -41044, 10, -4 } }, z { { 3267, 10, -4 }, { 5865, 10, -4 }, { -2187, 10, -4 }, { -395, 10, -3 }, { -14197, 10, -4 }, { 382, 10, -4 }, { 201, 10, -4 }, { 1168, 10, -4 }, { 2096, 10, -4 }, { 3852, 10, -4 }, { -88, 10, -4 }, { 562, 10, -4 }, { 1986, 10, -4 }, { -1157, 10, -4 }, { -1256, 10, -4 }, { 254, 10, -4 }, { -3971, 10, -4 }, { -2885, 10, -4 }, { 10023, 10, -4 }, { -11653, 10, -4 }, { 12213, 10, -4 }, { -9431, 10, -4 }, { -11602, 10, -4 }, { 12265, 10, -4 }, { 357, 10, -4 }, { 7888, 10, -4 }, { 2142, 10, -4 }, { 3566, 10, -4 }, { -1364, 10, -4 }, { -4546, 10, -4 }, { 1864, 10, -3 }, { -21025, 10, -4 }, { 21543, 10, -4 }, { -19, 10, -1 }, { -20874, 10, -4 }, { 21575, 10, -4 }, { 13527, 10, -4 }, { 398, 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 "000A0E9700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 435106, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18338517440357232906", "10411042 1 18338799051617856290", "10688039 33 18337955696419372270", "10815517 723 18342187631181031201", "11386260 185 18051392262180366799", "11991303 11 18046360634229117406", "12160290 23 18048841205322661190", "12166972 35 17984423216176721347", "12516196 113 18265894851080963442", "12549972 3 17844502454617515274", "12788726 201 18336812105452462747", "13134695 92 18050286165407389335", "13540713 4 18130782323306968330", "13540713 5 18041840598590489226", "13590594 115 18337679736443965963", "13690498 29 18271542944071569918", "13757389 114 18120394068238043940", "138480 1 15960896893756404065", "13955234 65 17400934483994847299", "14556957 393 18117019834634719372", "14790565 3 17690278214105276277", "15042514 8 18410299111840278427", "15081414 286 17978507864549926859", "15484559 13 17117479870699636990", "15927050 60 18050569534634034290", "16087824 20 18410856530788484305", "16988056 13 17977931708052274509", "17539 30 18411696569480788854", "1813 80 18127428936415582750", "18365409 1 18337952269246558397", "19301679 30 18409737244198653706", "19427546 20 18337680728839854492", "19427546 62 17906173949681172820", "20238998 120 18267864076147405777", "21049683 271 17756153636802401390", "21120745 212 18337408126664788540", "21133410 62 17971173861297473117", "21307412 95 17482006545153280182", "21478907 32 18410855499147098266", "21641784 216 18188788257003830652", "23559900 14 17905321081062050339", "23845131 108 17903922149909588345", "23929065 36 18268124544987250256", "24771750 20 16817995451866301796", "283562 15 18334011709803806178", "3103668 31 18335698322217801869", "38695281 34 17688590459794086144", "4058900 60 17476084527405575120", "4409770 3 18337110051776167241", "59025328 239 17555980883155546070", "5969126 39 18411697729723481910", "59755656 520 17976818688699514116", "6058803 2 17266107957688125079", "6677587 24 15388574196339878895", "7164475 11 18408611383451658628", "77188 2 18194684993128552501", "79837 15 18195244404113344104", "9658208 31 18125991681797589384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49576, 10, -2 }, { 1079, 10, -2 }, { 833, 10, -2 }, { 103, 10, -2 }, { 1255, 10, -2 }, { 1528, 10, -2 }, { -4, 10, -2 }, { -169, 10, -1 }, { -59, 10, -2 }, { -1189, 10, -2 }, { 55, 10, -2 }, { -106, 10, -2 }, { -4, 10, -2 }, { 63, 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 { 1108884, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 264, 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, 131, 138, 120, 178, 184, 83, 236, 123, 152, 219, 158, 92, 148, 195, 109, 200, 25, 125, 213, 235, 6, 230, 145, 220, 172, 55, 201, 212, 57, 135, 202, 229, 43, 68, 27, 127, 84, 167, 137, 171, 185, 136, 187, 179, 90, 191, 126, 93, 160, 183, 132, 232, 9, 38, 52, 165, 154, 130, 46, 104, 237, 180, 122, 144, 96, 33, 17, 20, 106, 143, 118, 5, 24, 205, 217, 173, 164, 116, 67, 34, 107, 156, 86, 51, 114, 204, 225, 36, 45, 16, 169, 241, 37, 129, 190, 73, 50, 133, 226, 47, 66, 168, 244, 117, 227, 119, 197, 170, 176, 238, 240, 140, 182, 113, 211, 14, 62, 209, 42, 134, 75, 82, 233, 35, 142, 208, 48, 210, 63, 54, 97, 177, 30, 192, 28, 105, 98, 139, 243, 58, 155, 121, 111, 22, 222, 10, 60, 99, 88, 218, 199, 85, 61, 239, 161, 94, 72, 59, 13, 189, 215, 115, 206, 56, 23, 151, 3, 81, 163, 175, 221, 102, 224, 21, 181, 159, 80, 196, 188, 166, 4, 95, 65, 162, 69, 26, 100, 15, 157, 214, 149, 53, 124, 31, 103, 231, 228, 110, 112, 77, 49, 193, 79, 29, 207, 234, 186, 203, 174, 150, 8, 146, 87, 12, 18, 101, 128, 216, 147, 19, 7, 70, 32, 71, 153, 74, 108, 40, 91, 78, 89, 223, 76, 242, 198, 39, 2, 141, 194, 44, 41, 64, 11 } } } } }, 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 -0.28", "10 0.2", "11 0.14", "12 -0.15", "13 0.48", "14 -0.09", "15 -0.15", "16 0.18", "17 0.81", "18 -0.01", "19 -0.15", "2 -0.21", "20 -0.15", "21 -0.15", "22 -0.01", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.01", "27 0.15", "28 0.06", "29 0.15", "3 -0.28", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.28", "5 -0.57", "6 -0.57", "7 -0.63", "8 0.48", "9 0.14" } }, { 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 acceptor", "1 7 acceptor", "5 1 6 8 9 10 rings", "5 3 11 12 15 18 rings", "5 4 14 19 22 26 rings", "6 16 20 21 23 24 25 rings" } } }, count { heavy-atom 26, 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 } } }