PC-Compounds ::= { { id { id cid 3244650 }, 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, 42, 43 }, element { o, o, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 12, 6, 15, 19, 22, 20, 23, 10, 11, 12, 13, 8, 9, 24, 25, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 13, 14, 15, 34, 16, 17, 18, 19, 35, 21, 36, 20, 21, 37, 38, 39, 40, 41, 42, 43 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 35632, 10, -4 }, { 1307, 10, -4 }, { -41506, 10, -4 }, { -57644, 10, -4 }, { 40585, 10, -4 }, { 14934, 10, -4 }, { 54693, 10, -4 }, { 58091, 10, -4 }, { 4016, 10, -3 }, { 54549, 10, -4 }, { 37073, 10, -4 }, { 32063, 10, -4 }, { 18254, 10, -4 }, { 7333, 10, -4 }, { -3104, 10, -4 }, { -17082, 10, -4 }, { -22659, 10, -4 }, { -25261, 10, -4 }, { -36252, 10, -4 }, { -44349, 10, -4 }, { -38854, 10, -4 }, { -41516, 10, -4 }, { -66448, 10, -4 }, { 56454, 10, -4 }, { 61353, 10, -4 }, { 68748, 10, -4 }, { 52502, 10, -4 }, { 33524, 10, -4 }, { 38187, 10, -4 }, { 60793, 10, -4 }, { 56469, 10, -4 }, { 26549, 10, -4 }, { 42984, 10, -4 }, { 7156, 10, -4 }, { -16546, 10, -4 }, { -21357, 10, -4 }, { -45107, 10, -4 }, { -47405, 10, -4 }, { -31279, 10, -4 }, { -4607, 10, -3 }, { -65886, 10, -4 }, { -7666, 10, -3 }, { -64031, 10, -4 } }, y { { 15407, 10, -4 }, { 19612, 10, -4 }, { -1869, 10, -3 }, { -2535, 10, -4 }, { 1918, 10, -4 }, { 2121, 10, -3 }, { -21798, 10, -4 }, { -14754, 10, -4 }, { -1926, 10, -3 }, { 89, 10, -4 }, { -4316, 10, -4 }, { 9788, 10, -4 }, { 11209, 10, -4 }, { 3052, 10, -4 }, { 8768, 10, -4 }, { 5842, 10, -4 }, { -5126, 10, -4 }, { 13929, 10, -4 }, { -7974, 10, -4 }, { 129, 10, -4 }, { 11081, 10, -4 }, { -31164, 10, -4 }, { 3581, 10, -4 }, { -32566, 10, -4 }, { -18157, 10, -4 }, { -15965, 10, -4 }, { -19511, 10, -4 }, { -24226, 10, -4 }, { -23663, 10, -4 }, { 5262, 10, -4 }, { 4708, 10, -4 }, { -2827, 10, -4 }, { 688, 10, -4 }, { -568, 10, -3 }, { -11581, 10, -4 }, { 22549, 10, -4 }, { 17431, 10, -4 }, { -30465, 10, -4 }, { -34272, 10, -4 }, { -38683, 10, -4 }, { 14486, 10, -4 }, { 437, 10, -4 }, { 382, 10, -4 } }, z { { -18421, 10, -4 }, { 6765, 10, -4 }, { -10722, 10, -4 }, { 513, 10, -3 }, { -169, 10, -4 }, { 456, 10, -3 }, { 8395, 10, -4 }, { -4741, 10, -4 }, { 12403, 10, -4 }, { -4177, 10, -4 }, { 12674, 10, -4 }, { -807, 10, -3 }, { -3608, 10, -4 }, { -6894, 10, -4 }, { -108, 10, -4 }, { 1212, 10, -4 }, { -5446, 10, -4 }, { 9179, 10, -4 }, { -4154, 10, -4 }, { 3805, 10, -4 }, { 10471, 10, -4 }, { -3805, 10, -4 }, { -4278, 10, -4 }, { 7405, 10, -4 }, { 16314, 10, -4 }, { -6972, 10, -4 }, { -12898, 10, -4 }, { 5213, 10, -4 }, { 22237, 10, -4 }, { 3203, 10, -4 }, { -13912, 10, -4 }, { 15174, 10, -4 }, { 20438, 10, -4 }, { -13252, 10, -4 }, { -11714, 10, -4 }, { 14533, 10, -4 }, { 16689, 10, -4 }, { 5396, 10, -4 }, { -1491, 10, -4 }, { -10308, 10, -4 }, { -3526, 10, -4 }, { -1958, 10, -4 }, { -14463, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0031826A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 688425, 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 { 35528, 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 { "11315621 136 18042128820391122426", "11405975 8 18200595920985686529", "11796584 16 18413111683790142127", "12107183 9 17904484004472328256", "12236239 1 18409172094967827049", "12596602 18 17989203751020606082", "12839892 36 18060419092717592190", "12916748 109 8214141875866202257", "13167823 11 18408605876607278586", "13533116 47 18407760343892368376", "13668630 136 18113904848693335771", "13862211 1 18131350826220495637", "13914758 101 18335136433142693509", "14251752 14 18187358793082601765", "14420673 8 18129949966349169590", "14528608 73 8574706901674748402", "15183329 4 17822287938680036141", "15188451 53 16844995910212749079", "15250474 111 18338512053239460598", "15537594 2 18333169457768364698", "15788980 27 18187365428284665621", "17349148 13 18272652341917072892", "17857418 61 18411980264892326951", "1813 80 18114755828281450196", "19489759 90 17203611467592910817", "20281475 54 18409447011603193308", "20567600 234 14620501354916106177", "20645477 70 17313107466758152696", "21315763 178 18409724084496914358", "220451 1 18337400416939587244", "22061861 79 17167581583261483427", "22079108 93 13398622857624012685", "2215653 11 17095244700469445385", "22950370 63 18411419492946117776", "23366157 5 18053379091822642609", "235170 7 15574709162786782482", "23522609 53 18121533260467845372", "23559900 14 18200867500210288105", "23596394 208 16081360830909939098", "29717793 49 18187650189011740516", "3004659 81 18334013882840395116", "314194 84 18187368701614254354", "335352 9 18343302574705572325", "3411729 13 17488451061723166432", "345986 75 18263912247047846416", "3472631 163 8357957993117579274", "351380 3 18335139756998799522", "4072396 5 17917711283904295469", "4073 2 18191025809978581784", "46194498 28 14996866388881171654", "463206 1 18335701671570073842", "465052 167 18410579474578786342", "5085150 59 17418085551613659039", "5104073 3 17774447217076699619", "559249 180 18338796706997833193", "573450 72 18272090482864427617", "59755656 215 18271528598163252799", "633830 44 16732980938176699593", "7970288 3 18337387124707532634", "960060 61 17894352194095845012" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43989, 10, -2 }, { 156, 10, -1 }, { 239, 10, -2 }, { 117, 10, -2 }, { 126, 10, -2 }, { 138, 10, -2 }, { -2, 10, -2 }, { 735, 10, -2 }, { -13, 10, -2 }, { -4, 10, -2 }, { 2, 10, -2 }, { -65, 10, -2 }, { -5, 10, -2 }, { -213, 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 { 937078, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 245, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 18, 33, 24, 28, 10, 29, 19, 20, 11, 13, 3, 34, 38, 15, 39, 36, 5, 16, 23, 12, 2, 14, 26, 32, 8, 25, 7, 22, 9, 27, 37, 6, 35, 30, 4, 31, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 0.3", "11 0.3", "12 0.72", "13 0.2", "14 -0.15", "15 0.09", "16 0.05", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.02", "20 0.08", "21 -0.15", "22 0.28", "23 0.28", "3 -0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "5 -0.66", "6 -0.41" } }, { 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 { 62, 10, -1 } }, { 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 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "5 2 6 13 14 15 rings", "6 16 17 18 19 20 21 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 23, 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 } } }