PC-Compounds ::= { { id { id cid 62544806 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 9, 14, 13, 18, 15, 19, 7, 11, 22, 8, 9, 8, 10, 12, 9, 20, 21, 14, 13, 23, 17, 24, 25, 16, 26, 15, 27, 16, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -2538, 10, -3 }, { 39699, 10, -4 }, { 46487, 10, -4 }, { -46286, 10, -4 }, { -16453, 10, -4 }, { 7793, 10, -4 }, { -41025, 10, -4 }, { -5601, 10, -4 }, { -27401, 10, -4 }, { 17396, 10, -4 }, { -59695, 10, -4 }, { 11201, 10, -4 }, { 30406, 10, -4 }, { -8453, 10, -4 }, { 33814, 10, -4 }, { 24211, 10, -4 }, { -65264, 10, -4 }, { 35405, 10, -4 }, { 49144, 10, -4 }, { -4065, 10, -3 }, { -47913, 10, -4 }, { -40156, 10, -4 }, { 14353, 10, -4 }, { -59689, 10, -4 }, { -66413, 10, -4 }, { 3895, 10, -4 }, { -1846, 10, -4 }, { 26141, 10, -4 }, { -6574, 10, -3 }, { -59085, 10, -4 }, { -75397, 10, -4 }, { 44081, 10, -4 }, { 32256, 10, -4 }, { 27752, 10, -4 }, { 47869, 10, -4 }, { 43253, 10, -4 }, { 59678, 10, -4 } }, y { { 21328, 10, -4 }, { 13148, 10, -4 }, { -12699, 10, -4 }, { -4409, 10, -4 }, { -2511, 10, -4 }, { 1247, 10, -4 }, { -1279, 10, -4 }, { 6029, 10, -4 }, { 4457, 10, -4 }, { 9573, 10, -4 }, { -9903, 10, -4 }, { -11726, 10, -4 }, { 4926, 10, -4 }, { 19323, 10, -4 }, { -8048, 10, -4 }, { -16374, 10, -4 }, { -13264, 10, -4 }, { 26257, 10, -4 }, { -26075, 10, -4 }, { -10462, 10, -4 }, { 5531, 10, -4 }, { -11164, 10, -4 }, { 19507, 10, -4 }, { -19009, 10, -4 }, { -2677, 10, -4 }, { -18379, 10, -4 }, { 2784, 10, -3 }, { -2655, 10, -3 }, { -4361, 10, -4 }, { -20762, 10, -4 }, { -17306, 10, -4 }, { 31415, 10, -4 }, { 32054, 10, -4 }, { 25982, 10, -4 }, { -27252, 10, -4 }, { -33334, 10, -4 }, { -28105, 10, -4 } }, z { { 9661, 10, -4 }, { -9814, 10, -4 }, { -2187, 10, -4 }, { -569, 10, -3 }, { 516, 10, -3 }, { 3481, 10, -4 }, { 7659, 10, -4 }, { 5453, 10, -4 }, { 7259, 10, -4 }, { -2268, 10, -4 }, { -4715, 10, -4 }, { 7306, 10, -4 }, { -419, 10, -3 }, { 7763, 10, -4 }, { -367, 10, -4 }, { 5381, 10, -4 }, { -18445, 10, -4 }, { -1344, 10, -3 }, { 1993, 10, -4 }, { 13666, 10, -4 }, { 12821, 10, -4 }, { -10257, 10, -4 }, { -5357, 10, -4 }, { 1394, 10, -4 }, { 66, 10, -4 }, { 11849, 10, -4 }, { 8605, 10, -4 }, { 86, 10, -2 }, { -24805, 10, -4 }, { -235, 10, -2 }, { -17533, 10, -4 }, { -17687, 10, -4 }, { -4695, 10, -4 }, { -21273, 10, -4 }, { 12809, 10, -4 }, { -3716, 10, -4 }, { -202, 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 "03BA5BA600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 516382, 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 { 35526, 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 { "10447042 23 18411978083212464583", "10912923 1 18131362907504628665", "11046707 91 17775565339008784737", "11471102 20 18186809080070394568", "12236239 1 18343021064503849291", "12403260 363 18337112267847462216", "12616971 3 18338812117203419465", "12916754 54 18335425621004935521", "13533116 47 18412262843833836346", "13760787 5 18336555966724857393", "14251752 14 18338511946851240957", "14252887 29 13326856608708630810", "14576447 43 18410572851486216258", "15183329 4 18341601596305959989", "18186145 218 16950577566109795272", "18222031 100 18261389984785932882", "18681886 176 18412823560889716602", "200 152 18410012109324969457", "20028762 73 18272084955490360198", "20281475 54 18272935999069693921", "20554085 129 18125998502712739664", "20612939 158 18187090563584227484", "20645477 70 18259990370391234186", "21054139 6 18412260610319551642", "21267235 1 18264787492183350066", "21637258 2 17417800760889922727", "21709351 56 18261959522564857004", "221490 88 18115328746822381874", "23402539 116 18342737365224663761", "23522609 53 18057071140842967865", "23559900 14 18186809101460828952", "23622692 118 18340765949017758896", "25147074 1 18342189825598570361", "2871803 45 18187082840900817403", "29717793 49 18412545388373526327", "3004659 81 18336256882313959907", "312423 11 18340221707978932376", "312425 54 13398637195169092959", "314194 84 18271529784027906931", "3286 77 18130785633882903888", "351380 3 17989201582268174319", "465052 167 17988924530996976399", "474 4 17968672634725188804", "495365 180 14923930241791741841", "5104073 3 18338809918090630200", "57096353 35 18337967752102298317", "59682541 52 16588567722526130443", "602551 16 16415473878665009119", "6327066 14 17608661840398177660", "67856867 119 18410577292909791744", "7164475 11 18339646633348976736", "7471813 234 18413105043929172072", "7495541 125 17489864934084369642", "76465 3 18202278096250260617", "7970288 3 18059846295127289543", "960060 61 18410006676455129525", "9709674 26 18265067854858742866", "9981440 41 17830465234627014888" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37316, 10, -2 }, { 1297, 10, -2 }, { 251, 10, -2 }, { 12, 10, -1 }, { 1424, 10, -2 }, { 49, 10, -2 }, { 38, 10, -2 }, { -775, 10, -2 }, { 582, 10, -2 }, { -234, 10, -2 }, { 24, 10, -2 }, { 95, 10, -2 }, { 2, 10, -1 }, { -283, 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 { 767661, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2186, 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, 30, 29, 13, 55, 48, 19, 43, 4, 37, 50, 40, 45, 21, 14, 22, 18, 16, 38, 32, 44, 36, 35, 51, 39, 54, 25, 1, 42, 52, 57, 33, 34, 15, 17, 56, 26, 53, 47, 5, 27, 46, 6, 31, 12, 23, 28, 11, 10, 3, 7, 24, 9, 49, 20, 8, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 -0.15", "11 0.27", "12 -0.15", "13 0.08", "14 -0.11", "15 0.08", "16 -0.15", "18 0.28", "19 0.28", "2 -0.36", "22 0.36", "23 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.36", "4 -0.9", "5 -0.57", "6 0.05", "7 0.45", "8 0.17", "9 0.2" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 8 9 14 rings", "6 6 10 12 13 15 16 rings" } } }, count { heavy-atom 19, 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 } } }