PC-Compounds ::= { { id { id cid 16589809 }, 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, 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, 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 15, 16, 21, 29, 22, 30, 23, 31, 12, 13, 14, 9, 15, 43, 16, 20, 44, 10, 11, 32, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 16, 41, 42, 17, 18, 19, 22, 45, 21, 46, 24, 25, 23, 23, 26, 47, 27, 48, 28, 49, 28, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { 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, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 32309, 10, -4 }, { -48455, 10, -4 }, { 35714, 10, -4 }, { 71779, 10, -4 }, { 62288, 10, -4 }, { -21307, 10, -4 }, { 14255, 10, -4 }, { -50009, 10, -4 }, { 4117, 10, -4 }, { -131, 10, -3 }, { -7345, 10, -4 }, { -10341, 10, -4 }, { -1617, 10, -3 }, { -30129, 10, -4 }, { 27679, 10, -4 }, { -43866, 10, -4 }, { 36802, 10, -4 }, { 50177, 10, -4 }, { 31986, 10, -4 }, { -62802, 10, -4 }, { 40545, 10, -4 }, { 58736, 10, -4 }, { 53919, 10, -4 }, { -6742, 10, -3 }, { -70787, 10, -4 }, { -80026, 10, -4 }, { -83391, 10, -4 }, { -8801, 10, -3 }, { 21928, 10, -4 }, { 75893, 10, -4 }, { 63241, 10, -4 }, { 8834, 10, -4 }, { -709, 10, -3 }, { 6912, 10, -4 }, { -13544, 10, -4 }, { -3409, 10, -4 }, { -4395, 10, -4 }, { -14428, 10, -4 }, { -10556, 10, -4 }, { -24489, 10, -4 }, { -25876, 10, -4 }, { -31816, 10, -4 }, { 11195, 10, -4 }, { -449, 10, -2 }, { 53397, 10, -4 }, { 21685, 10, -4 }, { -61299, 10, -4 }, { -67914, 10, -4 }, { -83623, 10, -4 }, { -89619, 10, -4 }, { -97825, 10, -4 }, { 19794, 10, -4 }, { 19781, 10, -4 }, { 15409, 10, -4 }, { 86533, 10, -4 }, { 70684, 10, -4 }, { 74988, 10, -4 }, { 67005, 10, -4 }, { 53504, 10, -4 }, { 70271, 10, -4 } }, y { { -2991, 10, -3 }, { -16771, 10, -4 }, { 2844, 10, -3 }, { 1298, 10, -4 }, { 25835, 10, -4 }, { -15208, 10, -4 }, { -1571, 10, -3 }, { 6398, 10, -4 }, { -25998, 10, -4 }, { -29281, 10, -4 }, { -2188, 10, -3 }, { -18167, 10, -4 }, { -1101, 10, -3 }, { -4954, 10, -4 }, { -18607, 10, -4 }, { -61, 10, -2 }, { -6903, 10, -4 }, { -8252, 10, -4 }, { 5442, 10, -4 }, { 9535, 10, -4 }, { 16439, 10, -4 }, { 2744, 10, -4 }, { 1509, 10, -3 }, { 22693, 10, -4 }, { -53, 10, -3 }, { 25786, 10, -4 }, { 2561, 10, -4 }, { 15719, 10, -4 }, { 28963, 10, -4 }, { -11653, 10, -4 }, { 33992, 10, -4 }, { -35008, 10, -4 }, { -38602, 10, -4 }, { -31057, 10, -4 }, { -30682, 10, -4 }, { -18332, 10, -4 }, { -9162, 10, -4 }, { -21577, 10, -4 }, { -1613, 10, -4 }, { -9153, 10, -4 }, { 5096, 10, -4 }, { -6653, 10, -4 }, { -6132, 10, -4 }, { 14336, 10, -4 }, { -18044, 10, -4 }, { 6079, 10, -4 }, { 30634, 10, -4 }, { -10931, 10, -4 }, { 36031, 10, -4 }, { -5267, 10, -4 }, { 18126, 10, -4 }, { 39271, 10, -4 }, { 22628, 10, -4 }, { 26762, 10, -4 }, { -10977, 10, -4 }, { -14703, 10, -4 }, { -19071, 10, -4 }, { 28179, 10, -4 }, { 38345, 10, -4 }, { 42108, 10, -4 } }, z { { 386, 10, -4 }, { 1855, 10, -4 }, { 9038, 10, -4 }, { -697, 10, -3 }, { 1686, 10, -4 }, { 6614, 10, -4 }, { -2798, 10, -4 }, { 5312, 10, -4 }, { -3442, 10, -4 }, { 10486, 10, -4 }, { -1271, 10, -3 }, { 15929, 10, -4 }, { -6492, 10, -4 }, { 1218, 10, -3 }, { -911, 10, -4 }, { 5801, 10, -4 }, { -213, 10, -4 }, { -3933, 10, -4 }, { 414, 10, -3 }, { 135, 10, -4 }, { 4771, 10, -4 }, { -3303, 10, -4 }, { 1049, 10, -4 }, { 451, 10, -4 }, { -5293, 10, -4 }, { -4661, 10, -4 }, { -10406, 10, -4 }, { -10089, 10, -4 }, { 12654, 10, -4 }, { -11299, 10, -4 }, { -9968, 10, -4 }, { -7551, 10, -4 }, { 9957, 10, -4 }, { 17522, 10, -4 }, { -14868, 10, -4 }, { -22313, 10, -4 }, { 17958, 10, -4 }, { 25521, 10, -4 }, { -5695, 10, -4 }, { -13394, 10, -4 }, { 11106, 10, -4 }, { 22896, 10, -4 }, { -4074, 10, -4 }, { 9113, 10, -4 }, { -7309, 10, -4 }, { 7404, 10, -4 }, { 465, 10, -3 }, { -5903, 10, -4 }, { -4416, 10, -4 }, { -1464, 10, -3 }, { -1407, 10, -3 }, { 15673, 10, -4 }, { 21329, 10, -4 }, { 4129, 10, -4 }, { -13799, 10, -4 }, { -20439, 10, -4 }, { -329, 10, -3 }, { -18445, 10, -4 }, { -12433, 10, -4 }, { -7903, 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 "00FD23F100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1060639, 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 { 55832, 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 { "10006869 2 18261664866317833378", "10280341 67 18127684045300603184", "10835480 77 18409166576879162163", "11297010 23 18272375231192424222", "11386260 185 18201728310667092078", "11409948 41 17059220224816154814", "11991303 11 17131539627349248047", "12522641 126 16199595666909843055", "12522641 24 17604983715608728107", "12838862 33 18272641364603403792", "13402501 40 18409450297385212464", "13878862 14 18337375063710748414", "13911987 19 17632860811604139535", "13944108 23 18410577249933764324", "14117953 113 17845948351553623198", "14556957 393 16845582998220101441", "14565420 104 18040431070905044963", "14931854 50 18060147552126883032", "15082195 135 18060133194504828315", "15183329 4 18343300349749275241", "15320295 198 18409452496777921453", "15350500 55 18333731350938155092", "16087824 20 18411702067862393092", "18335252 114 18272368642300517558", "20554085 129 17095239199365451963", "20691028 202 18261958565177592324", "20721686 124 18201441329295577414", "21033648 29 17748832925371512531", "21133410 127 17690833879911455760", "21298829 104 18408608037672661093", "21792934 111 18342452640018045930", "21792965 78 13757815701922616412", "23516275 100 18333729122157097789", "249057 25 17774162267361319827", "2838139 119 18413669119548731127", "2851757 15 18335703853766699491", "335352 9 18343308055226279766", "4073 2 18187649137145939667", "4169191 19 18412547583750894809", "5104073 3 14852475232340720515", "5718773 13 10375602481619653788", "57303763 176 17984427339333899032", "58902169 19 17917985070800005927" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59368, 10, -2 }, { 2622, 10, -2 }, { 387, 10, -2 }, { 116, 10, -2 }, { 3201, 10, -2 }, { 125, 10, -2 }, { -1, 10, -1 }, { 2016, 10, -2 }, { 937, 10, -2 }, { -328, 10, -2 }, { -29, 10, -2 }, { 15, 10, -2 }, { -9, 10, -2 }, { 131, 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 { 1249937, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 333, 10, 0 } } } } }, 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 { 3, 60, 57, 4, 76, 68, 31, 43, 23, 50, 53, 34, 24, 2, 70, 61, 10, 48, 38, 44, 19, 56, 7, 71, 47, 8, 67, 74, 72, 75, 35, 79, 28, 52, 41, 58, 54, 22, 49, 29, 59, 12, 27, 40, 36, 5, 64, 69, 30, 63, 26, 45, 18, 65, 42, 32, 55, 46, 77, 15, 25, 20, 51, 16, 9, 78, 11, 62, 17, 33, 80, 14, 13, 1, 66, 73, 21, 6, 37, 39 } } } } }, 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", "12 0.27", "13 0.27", "14 0.33", "15 0.54", "16 0.57", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.12", "21 0.08", "22 0.08", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "31 0.28", "4 -0.36", "43 0.37", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "6 -0.81", "7 -0.73", "8 -0.55", "9 0.3" } }, { 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 { 112, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 donor", "6 17 18 19 21 22 23 rings", "6 20 24 25 26 27 28 rings", "6 6 9 10 11 12 13 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 4 } } }