PC-Compounds ::= { { id { id cid 66297458 }, 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 { br, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 10, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 14, 10, 15, 24, 8, 10, 8, 12, 9, 17, 7, 8, 11, 9, 13, 16, 14, 17, 22, 14, 20, 18, 23, 21, 25, 26, 19, 27, 28, 19, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, double, double, single, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 47049, 10, -4 }, { 33319, 10, -4 }, { 116, 10, -2 }, { 6788, 10, -4 }, { -36586, 10, -4 }, { -10385, 10, -4 }, { -20262, 10, -4 }, { 3464, 10, -4 }, { -33411, 10, -4 }, { 24377, 10, -4 }, { -13626, 10, -4 }, { 19713, 10, -4 }, { -17303, 10, -4 }, { 29048, 10, -4 }, { 29292, 10, -4 }, { -43218, 10, -4 }, { -2676, 10, -3 }, { -27306, 10, -4 }, { -4028, 10, -3 }, { 23354, 10, -4 }, { 41131, 10, -4 }, { -6245, 10, -4 }, { -7271, 10, -4 }, { 41918, 10, -4 }, { 2144, 10, -3 }, { 25278, 10, -4 }, { -53459, 10, -4 }, { -29883, 10, -4 }, { -24986, 10, -4 }, { -48148, 10, -4 }, { 26895, 10, -4 }, { 14646, 10, -4 }, { 31017, 10, -4 }, { 49141, 10, -4 }, { 45258, 10, -4 }, { 38114, 10, -4 } }, y { { -13451, 10, -4 }, { 13815, 10, -4 }, { 567, 10, -3 }, { -17904, 10, -4 }, { 2493, 10, -4 }, { -2412, 10, -4 }, { 178, 10, -4 }, { -5033, 10, -4 }, { 2611, 10, -4 }, { 2876, 10, -4 }, { -254, 10, -3 }, { -19976, 10, -4 }, { 379, 10, -4 }, { -9877, 10, -4 }, { 27297, 10, -4 }, { 5185, 10, -4 }, { -48, 10, -4 }, { 298, 10, -3 }, { 5385, 10, -4 }, { -34268, 10, -4 }, { 36641, 10, -4 }, { -4505, 10, -4 }, { -1457, 10, -4 }, { 12087, 10, -4 }, { 30253, 10, -4 }, { 28358, 10, -4 }, { 7101, 10, -4 }, { -18, 10, -4 }, { 3128, 10, -4 }, { 7422, 10, -4 }, { -35734, 10, -4 }, { -40778, 10, -4 }, { -37584, 10, -4 }, { 34071, 10, -4 }, { 36094, 10, -4 }, { 46988, 10, -4 } }, z { { -6936, 10, -4 }, { -777, 10, -4 }, { 3498, 10, -4 }, { 2134, 10, -4 }, { 15796, 10, -4 }, { 7819, 10, -4 }, { -178, 10, -3 }, { 4286, 10, -4 }, { 2711, 10, -4 }, { 184, 10, -4 }, { 21308, 10, -4 }, { -1138, 10, -4 }, { -15516, 10, -4 }, { -2271, 10, -4 }, { 1603, 10, -4 }, { -6828, 10, -4 }, { 24739, 10, -4 }, { -24837, 10, -4 }, { -20485, 10, -4 }, { -3528, 10, -4 }, { 18, 10, -4 }, { 29016, 10, -4 }, { -1928, 10, -3 }, { -5886, 10, -4 }, { -5451, 10, -4 }, { 11748, 10, -4 }, { -3676, 10, -4 }, { 3513, 10, -3 }, { -35443, 10, -4 }, { -27689, 10, -4 }, { -13781, 10, -4 }, { -2152, 10, -4 }, { 355, 10, -3 }, { 7034, 10, -4 }, { -10113, 10, -4 }, { 1916, 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 "03F39E7200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 716275, 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 { 40764, 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 { "10319926 262 16733253643125818840", "10366900 7 17968095270265007687", "105312 117 18048598415771266988", "11582403 64 17535150592496316136", "11640471 11 17703520955515136993", "11725454 13 17678713812781723513", "12236239 1 17560800983449702459", "12403259 415 17967537886573494289", "12553582 1 18197788695912033750", "12788726 201 16822203798578412666", "13009979 54 17274258323102642438", "13134695 92 18264486175075085574", "13140716 1 18338529650432317210", "13911987 19 18263383421011050950", "13965767 371 13191173502012658207", "15342168 16 18267315406854891561", "15842332 3 17632583716744543155", "16752209 62 16056593210803232247", "17349148 13 18200864085600576450", "1813 80 17699582346473224638", "18186145 218 18410011035409182378", "18219364 16 18191026900721225520", "18915476 22 18407761443013378482", "200 152 18130222653548115619", "20600515 1 14764352583150536450", "20645477 70 18409166593452285382", "21033648 29 17822290219128367844", "21065201 7 16443072694195367482", "21486144 27 18334303079836020771", "21639500 275 18411982464152881474", "21756936 100 17487082169229217544", "22112679 90 17060060315442977217", "2255824 54 18272092678072867670", "22907989 373 17114938354304797556", "23526113 38 17970062236643570858", "23557571 272 17168157732050293027", "23559900 14 18409444761436216226", "23598291 2 17703797998138352040", "238 59 18336815425256252926", "312423 11 17632863035510533911", "341906 21 16081081589036803405", "474 4 18343020034228734552", "574716 61 17917429869068046836", "6049 1 17749686107275314755", "633830 44 17987259844205922936", "7399639 24 18042692869570925899", "7471813 234 17917426480760778360", "7615 1 17632576011446600673", "77492 1 17560802087303750907" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41819, 10, -2 }, { 89, 10, -1 }, { 283, 10, -2 }, { 197, 10, -2 }, { 69, 10, -2 }, { 126, 10, -2 }, { 13, 10, -2 }, { 243, 10, -2 }, { -233, 10, -2 }, { 642, 10, -2 }, { -2, 10, -1 }, { -333, 10, -2 }, { 6, 10, -2 }, { 71, 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 { 90015, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2361, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 2, 8, 7, 6, 4, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.11", "10 0.41", "11 -0.15", "12 0.17", "13 -0.15", "14 0.11", "15 0.37", "16 -0.15", "17 0.16", "18 -0.15", "19 -0.15", "2 -0.87", "20 0.14", "22 0.15", "23 0.15", "24 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "4 -0.62", "5 -0.62", "8 0.62", "9 0.31" } }, { 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 { 3, 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 hydrophobe", "1 2 donor", "1 5 acceptor", "3 2 3 10 cation", "3 3 4 8 cation", "6 3 4 8 10 12 14 rings", "6 5 6 7 9 11 17 rings", "6 7 9 13 16 18 19 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 3 } } }