PC-Compounds ::= { { id { id cid 19139448 }, 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 }, element { n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 10, 11, 14, 14, 21, 15, 43, 44, 18, 21, 18, 23, 47, 23, 26, 8, 9, 12, 28, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 13, 37, 38, 16, 17, 15, 18, 19, 39, 20, 40, 22, 41, 22, 42, 45, 46, 24, 25, 48, 27, 49, 27, 50, 51 }, order { single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -6064, 10, -4 }, { 10782, 10, -4 }, { 1272, 10, -3 }, { 33746, 10, -4 }, { 39583, 10, -4 }, { 59467, 10, -4 }, { -34346, 10, -4 }, { -25108, 10, -4 }, { -26324, 10, -4 }, { -13035, 10, -4 }, { -1429, 10, -3 }, { -46111, 10, -4 }, { -57626, 10, -4 }, { 7445, 10, -4 }, { 16563, 10, -4 }, { -67447, 10, -4 }, { -58482, 10, -4 }, { 29704, 10, -4 }, { -78126, 10, -4 }, { -6916, 10, -3 }, { 2391, 10, -3 }, { -78982, 10, -4 }, { 5349, 10, -3 }, { 6025, 10, -3 }, { 74031, 10, -4 }, { 72872, 10, -4 }, { 80539, 10, -4 }, { -38088, 10, -4 }, { -306, 10, -2 }, { -21592, 10, -4 }, { -22823, 10, -4 }, { -32496, 10, -4 }, { -6282, 10, -4 }, { -16236, 10, -4 }, { -17637, 10, -4 }, { -8448, 10, -4 }, { -4309, 10, -3 }, { -49657, 10, -4 }, { -66883, 10, -4 }, { -5097, 10, -3 }, { -85771, 10, -4 }, { -69841, 10, -4 }, { 19543, 10, -4 }, { 2973, 10, -4 }, { 26873, 10, -4 }, { -87298, 10, -4 }, { 35715, 10, -4 }, { 55133, 10, -4 }, { 79692, 10, -4 }, { 77466, 10, -4 }, { 91275, 10, -4 } }, y { { 7781, 10, -4 }, { 2161, 10, -3 }, { -11908, 10, -4 }, { 14306, 10, -4 }, { -6818, 10, -4 }, { 3547, 10, -4 }, { 3971, 10, -4 }, { 10152, 10, -4 }, { -5679, 10, -4 }, { 17003, 10, -4 }, { 1251, 10, -4 }, { -3181, 10, -4 }, { -4862, 10, -4 }, { 9947, 10, -4 }, { 114, 10, -4 }, { 5004, 10, -4 }, { -16284, 10, -4 }, { 2867, 10, -4 }, { 3448, 10, -4 }, { -17839, 10, -4 }, { 23111, 10, -4 }, { -7972, 10, -4 }, { -7087, 10, -4 }, { -18394, 10, -4 }, { -1881, 10, -3 }, { 2782, 10, -4 }, { -806, 10, -3 }, { 1215, 10, -3 }, { 17467, 10, -4 }, { 2326, 10, -4 }, { -14175, 10, -4 }, { -9748, 10, -4 }, { 20362, 10, -4 }, { 25892, 10, -4 }, { 8738, 10, -4 }, { -6246, 10, -4 }, { -12929, 10, -4 }, { 2563, 10, -4 }, { 13961, 10, -4 }, { -24108, 10, -4 }, { 11131, 10, -4 }, { -26742, 10, -4 }, { -18496, 10, -4 }, { -13361, 10, -4 }, { 32386, 10, -4 }, { -9186, 10, -4 }, { -16134, 10, -4 }, { -26755, 10, -4 }, { -27491, 10, -4 }, { 11418, 10, -4 }, { -8167, 10, -4 } }, z { { 2335, 10, -4 }, { -6542, 10, -4 }, { 8767, 10, -4 }, { -6482, 10, -4 }, { 2502, 10, -4 }, { -5206, 10, -4 }, { 7221, 10, -4 }, { 17763, 10, -4 }, { -1571, 10, -4 }, { 1136, 10, -3 }, { -7938, 10, -4 }, { 13816, 10, -4 }, { 4286, 10, -4 }, { -637, 10, -4 }, { 2611, 10, -4 }, { 3406, 10, -4 }, { -3675, 10, -4 }, { -579, 10, -4 }, { -5432, 10, -4 }, { -12515, 10, -4 }, { -9144, 10, -4 }, { -13393, 10, -4 }, { 62, 10, -3 }, { 4918, 10, -4 }, { 3124, 10, -4 }, { -6785, 10, -4 }, { -2832, 10, -4 }, { 901, 10, -4 }, { 23809, 10, -4 }, { 24616, 10, -4 }, { 4436, 10, -4 }, { -9637, 10, -4 }, { 19324, 10, -4 }, { 5784, 10, -4 }, { -15227, 10, -4 }, { -1342, 10, -3 }, { 17861, 10, -4 }, { 2248, 10, -3 }, { 9535, 10, -4 }, { -3027, 10, -4 }, { -6121, 10, -4 }, { -18696, 10, -4 }, { 1222, 10, -3 }, { 1107, 10, -3 }, { -13885, 10, -4 }, { -20272, 10, -4 }, { 3684, 10, -4 }, { 9574, 10, -4 }, { 6362, 10, -4 }, { -11478, 10, -4 }, { -433, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01240B7800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 109336, 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 { 55972, 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 { "10 15 13542460973333382014", "10299344 5 18413108359580419742", "10391435 84 18187084013827939778", "10429389 143 14201410404485290566", "106641 1 14836400341618143634", "10670039 82 15647326417223125629", "11135609 99 18130786814661345695", "11315181 36 18131073745005677307", "11408170 132 17821731624308936196", "11646440 116 13398631653907056154", "12166972 35 18412825810772617313", "12236239 1 18343024401762289465", "12539765 74 11458426808847161136", "12592606 108 18410571812484068783", "12643181 29 17822010934374183427", "12838862 33 17967805077237850770", "13726171 33 11603637097931194839", "13885169 127 18260829259356584373", "13914758 101 18333731295625826145", "14068700 675 18272090495865959049", "14251764 18 18202004339271894926", "1454969 45 18411421696227871946", "15064981 194 9005902428659091162", "15183329 4 17821721733320414865", "15188451 53 18131913745402238304", "15198563 99 16660919976662561836", "15357212 105 13612798991974966114", "15461852 350 17703794712662398417", "15690457 1 18202842158231284278", "15849732 13 18131349717380292886", "16120349 18 18340484565106202288", "16728433 281 16227712357539857589", "1768 124 18059858325256676614", "18006028 8 18272932717472112441", "18335252 98 10519982678195063909", "18603816 31 18059282258557516639", "18608769 82 10951758686540236693", "18681886 176 18342171193665956243", "20028762 73 18343867701791252806", "21267235 1 18335145284231260736", "21583282 1 17678191588367424748", "21756936 100 11530485545615505817", "21792961 116 17313097511102971246", "22224240 67 13254794637814334948", "23389318 12 18411141364028622676", "23522609 53 18124349114532144672", "23559900 14 17894917390238515169", "23576562 1 17023757860383220567", "249057 25 18201172008548312377", "249057 3 17895195532425748035", "3004659 81 18408317809272500281", "3009799 131 16153430553988310000", "3092352 35 7853572400572394736", "335352 9 18333452057831139662", "3633792 109 18260548926545820745", "3711267 37 12324241629427793607", "4112364 45 14979661248668817480", "437815 12 17894631465622919029", "445580 37 14634863124870555727", "5219985 9 18411136926726532208", "5385378 56 11095891449838792572", "59682541 35 15769769161489506114", "5969126 39 18186799145431841981", "6126387 218 18410852140324605841", "9689198 14 11097854069060871617", "9953998 17 12967128329262050695" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52576, 10, -2 }, { 2561, 10, -2 }, { 19, 10, -1 }, { 118, 10, -2 }, { 249, 10, -2 }, { 2, 10, -1 }, { 15, 10, -2 }, { -1357, 10, -2 }, { -533, 10, -2 }, { 91, 10, -2 }, { -21, 10, -2 }, { -128, 10, -2 }, { 14, 10, -2 }, { -216, 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 { 1134197, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2767, 10, -1 } } } } }, 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 { 1, 74, 73, 72, 81, 3, 32, 39, 93, 46, 52, 16, 71, 56, 45, 62, 75, 95, 69, 59, 11, 66, 84, 68, 12, 76, 31, 90, 10, 83, 65, 60, 96, 38, 55, 80, 14, 88, 53, 21, 13, 43, 27, 67, 22, 63, 34, 23, 85, 92, 51, 33, 42, 30, 82, 86, 35, 87, 15, 54, 17, 97, 20, 91, 44, 2, 24, 37, 19, 28, 40, 29, 26, 64, 57, 25, 6, 50, 79, 94, 58, 8, 89, 47, 9, 18, 49, 70, 41, 7, 36, 61, 48, 4, 5, 78, 77 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.84", "10 0.37", "11 0.37", "12 0.14", "13 -0.14", "14 0.41", "15 0.1", "16 -0.15", "17 -0.15", "18 0.41", "19 -0.15", "2 -0.62", "20 -0.15", "21 0.47", "22 -0.15", "23 0.41", "24 -0.15", "25 -0.15", "26 0.16", "27 -0.15", "3 -0.9", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "44 0.4", "45 0.15", "46 0.15", "47 0.4", "48 0.15", "49 0.15", "5 -0.6", "50 0.15", "51 0.15", "6 -0.62" } }, { 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 { 62, 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 3 cation", "1 3 donor", "1 5 cation", "1 5 donor", "1 6 acceptor", "3 1 2 14 cation", "3 2 4 21 cation", "6 1 7 8 9 10 11 rings", "6 13 16 17 19 20 22 rings", "6 2 4 14 15 18 21 rings", "6 6 23 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 8 } } }