PC-Compounds ::= { { id { id cid 56695056 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 5, 9, 11, 6, 12, 18, 40, 41, 6, 8, 13, 8, 10, 15, 27, 16, 25, 26, 13, 17, 12, 14, 28, 18, 20, 19, 29, 30, 31, 32, 21, 33, 22, 21, 35, 23, 34, 36, 24, 37, 24, 38, 39 }, order { double, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -21399, 10, -4 }, { 139, 10, -3 }, { -6405, 10, -4 }, { -27753, 10, -4 }, { 11307, 10, -4 }, { 7104, 10, -4 }, { 34668, 10, -4 }, { 25068, 10, -4 }, { 5424, 10, -4 }, { 3038, 10, -3 }, { -12158, 10, -4 }, { -1555, 10, -3 }, { 16627, 10, -4 }, { -29726, 10, -4 }, { 4844, 10, -3 }, { 10192, 10, -4 }, { 3994, 10, -3 }, { -35393, 10, -4 }, { 57818, 10, -4 }, { -37444, 10, -4 }, { 53573, 10, -4 }, { -48777, 10, -4 }, { -50829, 10, -4 }, { -56497, 10, -4 }, { 13011, 10, -4 }, { -3118, 10, -4 }, { 28726, 10, -4 }, { 13197, 10, -4 }, { 5199, 10, -3 }, { 13024, 10, -4 }, { 18791, 10, -4 }, { 2192, 10, -4 }, { 36833, 10, -4 }, { -33159, 10, -4 }, { 6843, 10, -3 }, { 60866, 10, -4 }, { -53321, 10, -4 }, { -56835, 10, -4 }, { -66918, 10, -4 }, { -32033, 10, -4 }, { -18033, 10, -4 } }, y { { -2267, 10, -3 }, { -18202, 10, -4 }, { 8407, 10, -4 }, { 19604, 10, -4 }, { -8183, 10, -4 }, { 4922, 10, -4 }, { -84, 10, -3 }, { -10969, 10, -4 }, { -31954, 10, -4 }, { 12385, 10, -4 }, { -14995, 10, -4 }, { -624, 10, -4 }, { 15075, 10, -4 }, { 3396, 10, -4 }, { -3577, 10, -4 }, { -38916, 10, -4 }, { 22533, 10, -4 }, { 13183, 10, -4 }, { 6604, 10, -4 }, { -2829, 10, -4 }, { 19645, 10, -4 }, { 16747, 10, -4 }, { 734, 10, -4 }, { 10522, 10, -4 }, { -32141, 10, -4 }, { -37546, 10, -4 }, { -21001, 10, -4 }, { 2525, 10, -3 }, { -13701, 10, -4 }, { -49244, 10, -4 }, { -34077, 10, -4 }, { -39224, 10, -4 }, { 32797, 10, -4 }, { -10427, 10, -4 }, { 4343, 10, -4 }, { 27578, 10, -4 }, { 24358, 10, -4 }, { -4102, 10, -4 }, { 13298, 10, -4 }, { 26686, 10, -4 }, { 1721, 10, -3 } }, z { { 5634, 10, -4 }, { 3502, 10, -4 }, { -1668, 10, -4 }, { 16537, 10, -4 }, { 1618, 10, -4 }, { -748, 10, -4 }, { 448, 10, -4 }, { 2186, 10, -4 }, { 6214, 10, -4 }, { -1915, 10, -4 }, { 3216, 10, -4 }, { -128, 10, -4 }, { -2487, 10, -4 }, { -1627, 10, -4 }, { 1023, 10, -4 }, { -6364, 10, -4 }, { -3652, 10, -4 }, { 6537, 10, -4 }, { -718, 10, -4 }, { -11437, 10, -4 }, { -3054, 10, -4 }, { 489, 10, -3 }, { -13084, 10, -4 }, { -4922, 10, -4 }, { 14114, 10, -4 }, { 10206, 10, -4 }, { 4192, 10, -4 }, { -4349, 10, -4 }, { 2836, 10, -4 }, { -4086, 10, -4 }, { -11054, 10, -4 }, { -13846, 10, -4 }, { -5489, 10, -4 }, { -17924, 10, -4 }, { -249, 10, -4 }, { -4411, 10, -4 }, { 11183, 10, -4 }, { -20733, 10, -4 }, { -6207, 10, -4 }, { 22355, 10, -4 }, { 17936, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0361191000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 879928, 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 { 4065, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17184755130755693210", "10906281 52 18338531775813276988", "11049842 53 15694074181107594895", "11089746 13 18272086119679113560", "12107183 9 17479744810156475065", "12236239 1 18201717332219246405", "12390115 104 18266197169448870512", "12788726 201 17345754080406124865", "13009979 54 17413306863214301411", "13140716 1 18334296465760763706", "13583140 156 16805322219030885337", "13631057 29 18271518819282446367", "138480 1 17761493591001011218", "14528608 73 18413103970018309396", "14767858 380 18270666667579210839", "14790565 3 18410015429145480092", "15196674 1 18335421322264580274", "15664445 248 17625833668664862695", "15840311 113 18049450237094291101", "18608769 82 18337674239149934715", "20028762 73 18200589190740727022", "204376 136 18334579048585497459", "20554085 129 18129360696793350304", "20775438 99 16114543314500945439", "21033648 144 18187074079035567630", "21033648 29 18269831081269982312", "21033650 10 17415592915503207984", "21054139 6 18270950328256723983", "21236236 1 18335983185544205691", "21307412 95 18057631836123123622", "21521239 73 18130780161720120142", "22182313 1 18266484120398704966", "23402539 116 18272929436032858173", "23559900 14 18271238451911633736", "23569917 315 18410292514761098938", "25147074 1 18264188318507870266", "283562 15 18118683459841752235", "335352 9 18408604752280772398", "3380486 145 17112418273237398475", "34797466 226 16128372726735798440", "34934 24 18114455756254388536", "350125 39 18191594253363830115", "38695281 34 18343581819761287415", "4017518 198 17917996071478055718", "474 4 18409729534667819299", "5104073 3 18115302406025404088", "59755656 520 18335978739857279463", "6034566 193 17897746471952857524", "6328613 192 18262527008959116332", "633830 44 18342460313594847942", "8272917 22 18339361851157413871", "9981440 41 18410011061210979635" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4731, 10, -1 }, { 1214, 10, -2 }, { 315, 10, -2 }, { 94, 10, -2 }, { 43, 10, -2 }, { 32, 10, -1 }, { 2, 10, -2 }, { -853, 10, -2 }, { -189, 10, -2 }, { -126, 10, -2 }, { 19, 10, -2 }, { 94, 10, -2 }, { -1, 10, -1 }, { -76, 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 { 1057378, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2494, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "11 0.63", "12 0.36", "13 -0.15", "14 0.09", "15 -0.15", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.48", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.63", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.4", "41 0.4", "5 0.12", "6 0.18", "8 -0.15", "9 0.3" } }, { 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 { 2, 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 { "8", "1 1 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 14 18 20 22 23 24 rings", "6 2 3 5 6 11 12 rings", "6 5 6 7 8 10 13 rings", "6 7 10 15 17 19 21 rings" } } }, count { heavy-atom 24, 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 } } }