PC-Compounds ::= { { id { id cid 19139526 }, 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 }, 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, 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 } }, 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, 28, 28, 28 }, aid2 { 10, 11, 14, 14, 21, 15, 44, 45, 18, 21, 18, 23, 48, 23, 27, 8, 9, 12, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 13, 38, 39, 16, 17, 15, 18, 19, 40, 20, 41, 22, 42, 22, 43, 46, 47, 24, 25, 49, 26, 50, 27, 28, 51, 52, 53, 54 }, order { single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, 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, single, double, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -9567, 10, -4 }, { 7186, 10, -4 }, { 9385, 10, -4 }, { 30226, 10, -4 }, { 3623, 10, -3 }, { 56047, 10, -4 }, { -37837, 10, -4 }, { -29658, 10, -4 }, { -28731, 10, -4 }, { -17659, 10, -4 }, { -16692, 10, -4 }, { -49566, 10, -4 }, { -61004, 10, -4 }, { 3936, 10, -4 }, { 13138, 10, -4 }, { -70923, 10, -4 }, { -61689, 10, -4 }, { 26268, 10, -4 }, { -8153, 10, -3 }, { -72294, 10, -4 }, { 20312, 10, -4 }, { -82215, 10, -4 }, { 50151, 10, -4 }, { 57008, 10, -4 }, { 70805, 10, -4 }, { 77231, 10, -4 }, { 69469, 10, -4 }, { 91972, 10, -4 }, { -41626, 10, -4 }, { -26104, 10, -4 }, { -35736, 10, -4 }, { -34337, 10, -4 }, { -25174, 10, -4 }, { -21041, 10, -4 }, { -11704, 10, -4 }, { -10025, 10, -4 }, { -19952, 10, -4 }, { -46467, 10, -4 }, { -53227, 10, -4 }, { -70492, 10, -4 }, { -54098, 10, -4 }, { -89251, 10, -4 }, { -72842, 10, -4 }, { 16256, 10, -4 }, { -361, 10, -4 }, { 23206, 10, -4 }, { -90475, 10, -4 }, { 32455, 10, -4 }, { 51954, 10, -4 }, { 76442, 10, -4 }, { 73899, 10, -4 }, { 97016, 10, -4 }, { 95976, 10, -4 }, { 94496, 10, -4 } }, y { { 8011, 10, -4 }, { 21871, 10, -4 }, { -11366, 10, -4 }, { 14816, 10, -4 }, { -6093, 10, -4 }, { 4358, 10, -4 }, { 398, 10, -3 }, { -5729, 10, -4 }, { 10434, 10, -4 }, { 1223, 10, -4 }, { 17307, 10, -4 }, { -3187, 10, -4 }, { -515, 10, -3 }, { 10273, 10, -4 }, { 593, 10, -4 }, { 4594, 10, -4 }, { -16711, 10, -4 }, { 3434, 10, -4 }, { 2777, 10, -4 }, { -18528, 10, -4 }, { 23468, 10, -4 }, { -8783, 10, -4 }, { -6244, 10, -4 }, { -17401, 10, -4 }, { -17697, 10, -4 }, { -6977, 10, -4 }, { 3713, 10, -4 }, { -6987, 10, -4 }, { 12012, 10, -4 }, { -14085, 10, -4 }, { -9997, 10, -4 }, { 1779, 10, -3 }, { 2762, 10, -4 }, { 8551, 10, -4 }, { -6301, 10, -4 }, { 20871, 10, -4 }, { 26067, 10, -4 }, { -12834, 10, -4 }, { 2663, 10, -4 }, { 13657, 10, -4 }, { -24443, 10, -4 }, { 10365, 10, -4 }, { -2754, 10, -3 }, { -17822, 10, -4 }, { -12885, 10, -4 }, { 32694, 10, -4 }, { -102, 10, -2 }, { -15428, 10, -4 }, { -2574, 10, -3 }, { -26325, 10, -4 }, { 12365, 10, -4 }, { -12441, 10, -4 }, { 3208, 10, -4 }, { -11701, 10, -4 } }, z { { 2318, 10, -4 }, { -6687, 10, -4 }, { 9192, 10, -4 }, { -6367, 10, -4 }, { 3005, 10, -4 }, { -4756, 10, -4 }, { 7097, 10, -4 }, { -1484, 10, -4 }, { 17589, 10, -4 }, { -7894, 10, -4 }, { 11146, 10, -4 }, { 13739, 10, -4 }, { 417, 10, -3 }, { -608, 10, -4 }, { 2859, 10, -4 }, { 3065, 10, -4 }, { -3605, 10, -4 }, { -297, 10, -4 }, { -581, 10, -3 }, { -12481, 10, -4 }, { -9234, 10, -4 }, { -13583, 10, -4 }, { 1211, 10, -4 }, { 5736, 10, -4 }, { 4027, 10, -4 }, { -2067, 10, -4 }, { -6244, 10, -4 }, { -4035, 10, -4 }, { 618, 10, -4 }, { 4685, 10, -4 }, { -9518, 10, -4 }, { 23479, 10, -4 }, { 24593, 10, -4 }, { -15327, 10, -4 }, { -13214, 10, -4 }, { 19093, 10, -4 }, { 5403, 10, -4 }, { 17965, 10, -4 }, { 22285, 10, -4 }, { 9047, 10, -4 }, { -278, 10, -3 }, { -6673, 10, -4 }, { -18517, 10, -4 }, { 12794, 10, -4 }, { 11459, 10, -4 }, { -14111, 10, -4 }, { -20492, 10, -4 }, { 4319, 10, -4 }, { 105, 10, -2 }, { 7468, 10, -4 }, { -1108, 10, -3 }, { 4013, 10, -4 }, { -4002, 10, -4 }, { -13585, 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 "01240BC600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1117643, 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 { 50894, 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 13254795737309904325", "10076449 9 17894629245092840813", "10299344 5 18342740710925345274", "10391435 84 18114181994780713146", "10429389 143 13984955047846218990", "106641 1 14261348063699390645", "10670039 82 15574705873310891181", "11135609 99 18130786819241130111", "11135926 11 17821734910159156667", "11315181 36 18342462543358049329", "11408170 132 17749109984926872636", "12089408 11 18130793335302181594", "12166972 35 18412544335933076193", "12236239 1 18343024406363205361", "12539765 74 11314310521159522168", "12592606 108 18410289242348693919", "12643181 29 17749110015039038123", "12838862 33 17749101219420236754", "13073987 5 14476697264533435723", "13726171 33 11531577304949132631", "13782708 43 14979137812003387085", "13885169 127 18260266313793101901", "14068700 675 18344148094362410545", "14150022 121 14764360305992442843", "14251764 18 18272936029071089606", "1454969 45 18410576171654263018", "15183329 4 17749382668722082361", "15188451 53 18131069324777662113", "15198563 99 16878505618934652420", "15320294 125 17846211203098308655", "15357212 105 13900466422420705634", "15461852 350 17917714591250853953", "15690457 1 18273494572351220054", "15849732 13 18273494580582270382", "16120349 18 18340203090108373144", "16126227 98 9295280647526348869", "16728433 281 15793393174261636687", "18603816 31 18131059481504443767", "18608769 82 11023816280694228637", "18681886 176 18413384358473529697", "20028762 73 18343585131381590822", "21095086 128 17632861898167341318", "21267235 1 18335425663938615328", "21756936 100 11097858502153209449", "21792961 116 17313378994548193334", "22224240 67 17132113537536805878", "23389318 12 18408609184470672548", "23559900 14 17822296850710944769", "23576562 1 16878796052854646743", "249057 25 18272385177761648801", "249057 3 17894351107506172107", "3004659 81 18335696170222772097", "335352 9 18260831509460427031", "3633792 109 18114181942914356081", "3711267 37 8574432058001968615", "4017518 198 18060701693329896839", "4112364 45 14907604754063447992", "4325135 7 18334016086327695918", "44389302 135 18058446514173540030", "5219985 9 18409166601942298520", "5385378 56 11311783856418980196", "57035037 87 13984956155895047094", "59682541 35 15913603974073859834", "5969126 39 18113615655792588253", "6009941 240 16515694363679463586", "6081469 158 16225764091734327094", "6126387 218 18410853244300031921", "9663363 56 18114177537031933552", "9953998 17 13254795755486701879" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54634, 10, -2 }, { 2806, 10, -2 }, { 187, 10, -2 }, { 117, 10, -2 }, { 701, 10, -2 }, { 29, 10, -2 }, { 14, 10, -2 }, { -1485, 10, -2 }, { -583, 10, -2 }, { 24, 10, -2 }, { -23, 10, -2 }, { -137, 10, -2 }, { 11, 10, -2 }, { -214, 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 { 1176248, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2895, 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, 93, 79, 103, 86, 106, 37, 107, 46, 80, 100, 104, 20, 33, 55, 67, 81, 75, 90, 102, 36, 72, 53, 96, 56, 78, 21, 94, 52, 108, 23, 113, 95, 24, 17, 59, 26, 49, 101, 87, 34, 85, 70, 58, 35, 73, 2, 92, 45, 47, 14, 97, 12, 5, 69, 112, 111, 82, 74, 105, 110, 8, 41, 98, 42, 50, 54, 109, 11, 68, 9, 28, 84, 61, 63, 13, 83, 76, 29, 40, 6, 39, 32, 77, 19, 27, 7, 51, 38, 88, 71, 43, 64, 48, 57, 66, 18, 30, 65, 62, 99, 44, 31, 3, 60, 4, 89, 22, 10, 16, 91, 25, 15 } } } } }, 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 -0.14", "27 0.16", "28 0.14", "3 -0.9", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "46 0.15", "47 0.15", "48 0.4", "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 { "10", "1 3 cation", "1 3 donor", "1 5 donor", "3 1 2 14 cation", "3 2 4 21 cation", "3 5 6 23 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 28, 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 } } }