PC-Compounds ::= { { id { id cid 64046603 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 8, 8, 11, 12, 5, 23, 24, 17, 19, 6, 7, 20, 8, 21, 22, 9, 10, 13, 25, 14, 26, 16, 17, 27, 28, 29, 15, 30, 15, 31, 32, 18, 33, 34, 19, 35, 36 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 20, parity any, type tetrahedral } }, 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 }, conformers { { x { { 1525, 10, -4 }, { 14296, 10, -4 }, { -34014, 10, -4 }, { 46514, 10, -4 }, { -23123, 10, -4 }, { -9539, 10, -4 }, { -25514, 10, -4 }, { 2508, 10, -4 }, { -3336, 10, -3 }, { -1986, 10, -3 }, { 23677, 10, -4 }, { 17364, 10, -4 }, { -35554, 10, -4 }, { -22053, 10, -4 }, { -299, 10, -2 }, { 19322, 10, -4 }, { 37254, 10, -4 }, { 28549, 10, -4 }, { 41908, 10, -4 }, { -2322, 10, -3 }, { -8997, 10, -4 }, { -8647, 10, -4 }, { -42796, 10, -4 }, { -32383, 10, -4 }, { -37828, 10, -4 }, { -13867, 10, -4 }, { 26476, 10, -4 }, { 18716, 10, -4 }, { 9501, 10, -4 }, { -41666, 10, -4 }, { -17688, 10, -4 }, { -31614, 10, -4 }, { 8811, 10, -4 }, { 41498, 10, -4 }, { 25379, 10, -4 }, { 49499, 10, -4 } }, y { { 8979, 10, -4 }, { 13652, 10, -4 }, { 23803, 10, -4 }, { -5192, 10, -4 }, { 15489, 10, -4 }, { 20844, 10, -4 }, { 866, 10, -4 }, { 1381, 10, -3 }, { -7044, 10, -4 }, { -4647, 10, -4 }, { 2713, 10, -4 }, { 24238, 10, -4 }, { -20465, 10, -4 }, { -18066, 10, -4 }, { -25976, 10, -4 }, { -9953, 10, -4 }, { 4558, 10, -4 }, { -2024, 10, -3 }, { -17369, 10, -4 }, { 16488, 10, -4 }, { 20517, 10, -4 }, { 31418, 10, -4 }, { 21183, 10, -4 }, { 33554, 10, -4 }, { -2867, 10, -4 }, { 1136, 10, -4 }, { 29458, 10, -4 }, { 19716, 10, -4 }, { 31782, 10, -4 }, { -26622, 10, -4 }, { -22353, 10, -4 }, { -36423, 10, -4 }, { -12214, 10, -4 }, { 14127, 10, -4 }, { -30209, 10, -4 }, { -25051, 10, -4 } }, z { { -16654, 10, -4 }, { 2401, 10, -4 }, { 1206, 10, -4 }, { 1372, 10, -4 }, { -4085, 10, -4 }, { 942, 10, -4 }, { -705, 10, -4 }, { -5345, 10, -4 }, { -9099, 10, -4 }, { 10793, 10, -4 }, { 713, 10, -4 }, { 12138, 10, -4 }, { -5994, 10, -4 }, { 13899, 10, -4 }, { 5505, 10, -4 }, { -3024, 10, -4 }, { 2773, 10, -4 }, { -4565, 10, -4 }, { -2271, 10, -4 }, { -15023, 10, -4 }, { 11869, 10, -4 }, { -1912, 10, -4 }, { -3263, 10, -4 }, { -128, 10, -3 }, { -18082, 10, -4 }, { 17733, 10, -4 }, { 9085, 10, -4 }, { 22007, 10, -4 }, { 12695, 10, -4 }, { -12527, 10, -4 }, { 22873, 10, -4 }, { 7928, 10, -4 }, { -4545, 10, -4 }, { 5593, 10, -4 }, { -7409, 10, -4 }, { -3323, 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 "03D1460B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 645421, 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 { 30446, 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 18268148832462916496", "10616163 171 18411140208118281310", "10670039 82 10591176099011721322", "11578080 2 17130684228413476057", "12363563 72 18336271239983441967", "12500047 106 18264482901845957669", "12506688 2 18342460339791912768", "12553582 1 18192451846400044759", "12596599 1 17845386465797314686", "12633257 1 18270685246916623658", "13544653 18 18411141363495833426", "14115302 16 18189628154469135604", "14223421 5 18340764961138513497", "14251705 54 17975419332203858763", "14251745 187 18335696143983612906", "15352361 1 18338233868323567647", "15422964 175 17975977880105432211", "17357779 13 18335129942587201495", "18186145 218 7925915893851097750", "19141452 34 18337955575996582205", "19591789 44 16967463067015380148", "20281475 54 18408889529412217132", "221490 88 18411984676430206488", "23402539 116 16660647302748994580", "23559900 14 18337943601496210440", "23728640 28 18337115545139546235", "238078 22 18268443351861960236", "463206 1 17905885130432173215", "4921388 177 17167875161566811027", "5104073 3 18341888568160185050", "5262128 65 17750803331522435649", "81228 2 18188488086087688473", "8809292 202 18337674100929973336", "9709674 26 18410571803308064791" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3702, 10, -1 }, { 799, 10, -2 }, { 306, 10, -2 }, { 11, 10, -1 }, { 42, 10, -1 }, { 21, 10, -2 }, { 6, 10, -2 }, { -407, 10, -2 }, { -15, 10, -2 }, { -125, 10, -2 }, { 37, 10, -2 }, { -43, 10, -2 }, { -2, 10, -2 }, { 86, 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 { 778757, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2069, 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, 115, 153, 35, 103, 109, 43, 88, 37, 95, 75, 121, 4, 124, 144, 116, 56, 65, 133, 120, 39, 23, 96, 125, 123, 24, 86, 69, 3, 101, 63, 138, 15, 149, 89, 71, 122, 102, 139, 92, 154, 119, 45, 12, 21, 34, 70, 83, 16, 8, 61, 1, 148, 52, 50, 85, 19, 51, 57, 49, 126, 20, 67, 155, 30, 140, 80, 131, 147, 82, 110, 13, 117, 9, 118, 60, 141, 17, 14, 54, 81, 136, 77, 11, 18, 44, 55, 26, 76, 25, 112, 87, 7, 134, 73, 33, 36, 46, 10, 93, 78, 151, 32, 29, 68, 135, 94, 106, 113, 62, 111, 79, 152, 145, 47, 42, 53, 107, 5, 129, 64, 142, 74, 98, 146, 108, 128, 59, 27, 90, 40, 132, 66, 150, 97, 84, 72, 28, 38, 48, 99, 100, 6, 130, 143, 114, 104, 91, 31, 127, 22, 137, 105, 58, 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 { "30", "1 -0.57", "10 -0.15", "11 0.12", "12 0.3", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 -0.15", "19 0.16", "2 -0.48", "23 0.36", "24 0.36", "25 0.15", "26 0.15", "3 -0.99", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.62", "5 0.41", "6 0.06", "7 -0.14", "8 0.57", "9 -0.15" } }, { 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 { 5, 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 { "6", "1 1 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 4 11 16 17 18 19 rings", "6 7 9 10 13 14 15 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }