PC-Compound ::= { id { id cid 62184945 }, 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 }, element { o, o, n, n, n, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 12, 20, 10, 7, 10, 23, 8, 11, 26, 8, 18, 9, 10, 17, 13, 14, 9, 22, 19, 24, 25, 15, 16, 15, 27, 16, 28, 29, 30, 18, 31, 32, 33, 34, 35, 21, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 57285, 10, -4 }, { -6741, 10, -4 }, { 3734, 10, -4 }, { -5568, 10, -3 }, { -4543, 10, -3 }, { -20427, 10, -4 }, { 17204, 10, -4 }, { -44063, 10, -4 }, { -31913, 10, -4 }, { -7127, 10, -4 }, { -55219, 10, -4 }, { 44141, 10, -4 }, { 2117, 10, -3 }, { 26707, 10, -4 }, { 34639, 10, -4 }, { 40176, 10, -4 }, { -21427, 10, -4 }, { -34045, 10, -4 }, { -69187, 10, -4 }, { 66853, 10, -4 }, { 7935, 10, -3 }, { -30985, 10, -4 }, { 1846, 10, -4 }, { -51077, 10, -4 }, { -49076, 10, -4 }, { -64498, 10, -4 }, { 14434, 10, -4 }, { 23749, 10, -4 }, { 37684, 10, -4 }, { 47211, 10, -4 }, { -12937, 10, -4 }, { -35379, 10, -4 }, { -68894, 10, -4 }, { -75734, 10, -4 }, { -73708, 10, -4 }, { 63137, 10, -4 }, { 69286, 10, -4 }, { 83508, 10, -4 }, { 77051, 10, -4 }, { 86962, 10, -4 } }, y { { 7971, 10, -4 }, { 12964, 10, -4 }, { -6326, 10, -4 }, { 389, 10, -3 }, { -17502, 10, -4 }, { -5135, 10, -4 }, { -2733, 10, -4 }, { -4066, 10, -4 }, { 2542, 10, -4 }, { 1436, 10, -4 }, { 18129, 10, -4 }, { 446, 10, -3 }, { 9986, 10, -4 }, { -11857, 10, -4 }, { 13584, 10, -4 }, { -826, 10, -3 }, { -18987, 10, -4 }, { -24631, 10, -4 }, { 23712, 10, -4 }, { -2471, 10, -4 }, { 3293, 10, -4 }, { 13326, 10, -4 }, { -15626, 10, -4 }, { 224, 10, -2 }, { 21419, 10, -4 }, { -1072, 10, -4 }, { 17599, 10, -4 }, { -21784, 10, -4 }, { 23504, 10, -4 }, { -15559, 10, -4 }, { -25535, 10, -4 }, { -35385, 10, -4 }, { 34637, 10, -4 }, { 20915, 10, -4 }, { 19916, 10, -4 }, { -10345, 10, -4 }, { -6787, 10, -4 }, { 11256, 10, -4 }, { 7773, 10, -4 }, { -4437, 10, -4 } }, z { { -279, 10, -3 }, { 7465, 10, -4 }, { -968, 10, -4 }, { -169, 10, -3 }, { 523, 10, -4 }, { 2336, 10, -4 }, { -1428, 10, -4 }, { -87, 10, -4 }, { 76, 10, -3 }, { 3299, 10, -4 }, { -2436, 10, -4 }, { -2345, 10, -4 }, { 27, 10, -2 }, { -6013, 10, -4 }, { 2241, 10, -4 }, { -6473, 10, -4 }, { 3007, 10, -4 }, { 2058, 10, -4 }, { -4367, 10, -4 }, { -105, 10, -3 }, { 5256, 10, -4 }, { 201, 10, -4 }, { -4597, 10, -4 }, { 6773, 10, -4 }, { -109, 10, -2 }, { -2285, 10, -4 }, { 637, 10, -3 }, { -9315, 10, -4 }, { 5469, 10, -4 }, { -10367, 10, -4 }, { 4582, 10, -4 }, { 2613, 10, -4 }, { -4954, 10, -4 }, { 3958, 10, -4 }, { -13593, 10, -4 }, { 5627, 10, -4 }, { -10821, 10, -4 }, { -1007, 10, -4 }, { 14981, 10, -4 }, { 6642, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03B4DDF100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 716364, 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 { 35521, 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 { "10366900 7 14549020978803134318", "10411042 1 17976261554807843515", "10835480 77 18272366503486347864", "11315181 36 17704076217492624176", "11719270 70 18202281386649565814", "11796584 16 18410576193371861610", "12091667 2 18334296491567360579", "12236239 1 18040435525239206790", "125118 31 18408885170606513160", "12616971 3 16805329924154494894", "12788726 201 17987798493276621329", "13533116 47 17023172805034486640", "13964095 4 18409168800791110556", "14251752 14 18334857208027005104", "14729087 3 18411697668897769808", "15048467 5 18334013865724082941", "15183329 4 18341328908009618313", "15778101 99 18407761430872255633", "16079462 125 18202273719304338576", "17093844 174 18410572907410052905", "17844677 252 18263654016270636521", "19489759 90 18260547852661286059", "200 152 17704077308477821946", "20621476 66 18335707109578704581", "20645477 56 18334294254348250797", "20681677 155 18259704501900317787", "21150785 3 15554440795299259389", "21267235 1 18340496671806483506", "21279426 13 18340775836201617447", "21315763 129 18338517555128924725", "21709351 56 18338793519620325572", "21756936 100 17385443211795139137", "220451 1 16950279620423958938", "23081809 10 17749393715072122982", "23402539 116 18335700576643063198", "23536379 177 18186801392100066314", "23559900 14 18271803540367943152", "26918003 58 18343023319688857226", "293599 30 18335984173813652833", "300161 21 18412262822174539318", "3004659 81 18335138717827638928", "335352 9 18410573993762835885", "34934 24 18409727348503501059", "3545911 37 18412266142173469291", "4073 2 18041565844630786082", "4214541 1 18410857685285211507", "5104073 3 18339645636894978819", "5283173 99 18411418397677138529", "542803 24 16877943862586356246", "559249 180 18409447003018728363", "59755656 215 18341054034539910622", "59755656 520 16443066105710156993", "6327066 14 18188483555308680813", "67856867 119 18264210378071526908" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 1895, 10, -2 }, { 206, 10, -2 }, { 71, 10, -2 }, { 1159, 10, -2 }, { 25, 10, -2 }, { 1, 10, -2 }, { -745, 10, -2 }, { 9, 10, -1 }, { -396, 10, -2 }, { 1, 10, -2 }, { 19, 10, -2 }, { -1, 10, -2 }, { 91, 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 { 850331, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2276, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 26, 28, 27, 16, 18, 29, 7, 8, 22, 35, 10, 30, 38, 31, 34, 15, 17, 32, 1, 25, 13, 14, 9, 6, 37, 5, 12, 23, 36, 19, 11, 33, 4, 20, 3, 24, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "28", "1 -0.36", "10 0.54", "11 0.37", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "2 -0.57", "20 0.28", "22 0.15", "23 0.37", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "4 -0.87", "5 -0.62", "6 0.09", "7 0.12", "8 0.41", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "3 4 5 8 cation", "6 5 6 8 9 17 18 rings", "6 7 12 13 14 15 16 rings" } } }, count { heavy-atom 21, 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 } }