PC-Compounds ::= { { id { id cid 60190417 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { o, o, o, n, n, n, n, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 27, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 18, 52, 19, 26, 31, 9, 10, 16, 12, 14, 19, 13, 17, 21, 28, 30, 9, 10, 11, 12, 32, 33, 34, 35, 13, 15, 36, 37, 14, 18, 38, 17, 20, 22, 39, 40, 23, 41, 42, 25, 24, 43, 44, 45, 46, 27, 28, 26, 47, 26, 48, 49, 50, 51, 29, 53, 54, 30, 55, 56, 57, 58, 59 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 18, below 38, parity clockwise, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 37451, 10, -4 }, { 11819, 10, -4 }, { 29518, 10, -4 }, { -20243, 10, -4 }, { 932, 10, -3 }, { 2963, 10, -3 }, { -58533, 10, -4 }, { -2306, 10, -4 }, { -10861, 10, -4 }, { -15071, 10, -4 }, { 9825, 10, -4 }, { 1906, 10, -4 }, { 20495, 10, -4 }, { 22141, 10, -4 }, { 12376, 10, -4 }, { -34033, 10, -4 }, { 24978, 10, -4 }, { 33589, 10, -4 }, { 5604, 10, -4 }, { 5557, 10, -4 }, { 42059, 10, -4 }, { -43702, 10, -4 }, { 31002, 10, -4 }, { 11477, 10, -4 }, { -6747, 10, -4 }, { 24015, 10, -4 }, { -46804, 10, -4 }, { -49781, 10, -4 }, { -55764, 10, -4 }, { -61303, 10, -4 }, { 42388, 10, -4 }, { -15054, 10, -4 }, { -6051, 10, -4 }, { -13556, 10, -4 }, { -20859, 10, -4 }, { 8595, 10, -4 }, { -6795, 10, -4 }, { 24121, 10, -4 }, { -36417, 10, -4 }, { -35832, 10, -4 }, { 30671, 10, -4 }, { 42425, 10, -4 }, { -4236, 10, -4 }, { 5022, 10, -3 }, { 41915, 10, -4 }, { 43316, 10, -4 }, { 40778, 10, -4 }, { 6132, 10, -4 }, { -8432, 10, -4 }, { -5427, 10, -4 }, { -15505, 10, -4 }, { 44682, 10, -4 }, { -42302, 10, -4 }, { -47765, 10, -4 }, { -58329, 10, -4 }, { -68346, 10, -4 }, { 45245, 10, -4 }, { 42137, 10, -4 }, { 49974, 10, -4 } }, y { { -40548, 10, -4 }, { -44845, 10, -4 }, { 50377, 10, -4 }, { 1794, 10, -4 }, { -29186, 10, -4 }, { 1578, 10, -4 }, { -563, 10, -4 }, { -9477, 10, -4 }, { -3273, 10, -4 }, { -7905, 10, -4 }, { -1089, 10, -4 }, { -23986, 10, -4 }, { -7785, 10, -4 }, { -22497, 10, -4 }, { 12846, 10, -4 }, { -1069, 10, -4 }, { 14221, 10, -4 }, { -28028, 10, -4 }, { -40567, 10, -4 }, { 24587, 10, -4 }, { -115, 10, -3 }, { 4072, 10, -4 }, { 26661, 10, -4 }, { 37086, 10, -4 }, { -47881, 10, -4 }, { 38088, 10, -4 }, { 17602, 10, -4 }, { -4523, 10, -4 }, { 2206, 10, -3 }, { 12661, 10, -4 }, { 50739, 10, -4 }, { -10635, 10, -4 }, { 4481, 10, -4 }, { -3742, 10, -4 }, { -17162, 10, -4 }, { -24428, 10, -4 }, { -30133, 10, -4 }, { -24609, 10, -4 }, { 3912, 10, -4 }, { -11757, 10, -4 }, { -29433, 10, -4 }, { -21594, 10, -4 }, { 24188, 10, -4 }, { -303, 10, -4 }, { -11105, 10, -4 }, { 614, 10, -3 }, { 26879, 10, -4 }, { 46072, 10, -4 }, { -56571, 10, -4 }, { -51463, 10, -4 }, { -41387, 10, -4 }, { -43937, 10, -4 }, { 24753, 10, -4 }, { -1519, 10, -3 }, { 3256, 10, -3 }, { 15626, 10, -4 }, { 61274, 10, -4 }, { 46658, 10, -4 }, { 45902, 10, -4 } }, z { { 408, 10, -4 }, { -16275, 10, -4 }, { -2436, 10, -4 }, { 10654, 10, -4 }, { 746, 10, -4 }, { -4964, 10, -4 }, { -14634, 10, -4 }, { 9532, 10, -4 }, { 20822, 10, -4 }, { 854, 10, -4 }, { 4482, 10, -4 }, { 12489, 10, -4 }, { -102, 10, -3 }, { -2739, 10, -4 }, { 3987, 10, -4 }, { 14219, 10, -4 }, { -2005, 10, -4 }, { 5741, 10, -4 }, { -6508, 10, -4 }, { 7816, 10, -4 }, { -11894, 10, -4 }, { 3887, 10, -4 }, { -4258, 10, -4 }, { 5614, 10, -4 }, { -1899, 10, -4 }, { -33, 10, -3 }, { 3081, 10, -4 }, { -5121, 10, -4 }, { -6572, 10, -4 }, { -15113, 10, -4 }, { -8565, 10, -4 }, { 27822, 10, -4 }, { 2687, 10, -3 }, { -9168, 10, -4 }, { -281, 10, -4 }, { 21162, 10, -4 }, { 14874, 10, -4 }, { -1332, 10, -3 }, { 23719, 10, -4 }, { 16059, 10, -4 }, { 16202, 10, -4 }, { 5621, 10, -4 }, { 1247, 10, -3 }, { -4676, 10, -4 }, { -16351, 10, -4 }, { -19943, 10, -4 }, { -8899, 10, -4 }, { 8601, 10, -4 }, { -8337, 10, -4 }, { 8344, 10, -4 }, { -2618, 10, -4 }, { 5955, 10, -4 }, { 9912, 10, -4 }, { -5007, 10, -4 }, { -7386, 10, -4 }, { -22816, 10, -4 }, { -9445, 10, -4 }, { -18727, 10, -4 }, { -2317, 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 "03966ED100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 970539, 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 { 61081, 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 { "10411042 1 18121225268647411890", "10556698 54 17248611017038679917", "10930396 42 18048846673729660034", "1100329 8 18267314295402042274", "12769317 202 18410007762750111257", "12788726 201 17469043259077620235", "13140716 1 18050310321009908602", "13590594 115 18049163263525057753", "13911987 19 18191607262773109270", "13944108 23 18117558427481568621", "15081414 286 18266754475641289377", "15439362 3 18410008883530931388", "15484559 13 18341051804951432527", "15950262 2 15432039940112603262", "16087824 20 17401208872508309929", "17899979 129 18409732859374258205", "18681886 176 18340476764654588283", "20642791 105 17837760489480512426", "20642791 13 17689155613234918930", "21033648 144 18189908685022325193", "21304303 282 17479984907323017736", "21857420 4 17759515577992891829", "21860390 5 18267587914271990167", "22121540 332 17531789299883552516", "23559900 14 18270101432740137131", "238 59 18410860979514766811", "23929065 36 17190926676552797192", "24771293 8 18200308806843588482", "3380486 145 17547028328943349848", "376196 1 18187079589969322689", "44317340 157 18408884036877195189", "46194498 28 18335974269634691565", "5969126 39 17763462812337482358", "6004065 56 18411131403292925754", "6443956 14 18193561073075130311", "7399639 24 17973745841526181235", "7471813 234 18199180690147973969", "9981440 41 18048876591442643136" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60043, 10, -2 }, { 1039, 10, -2 }, { 717, 10, -2 }, { 132, 10, -2 }, { 1757, 10, -2 }, { 73, 10, -2 }, { 12, 10, -2 }, { -851, 10, -2 }, { -473, 10, -2 }, { -989, 10, -2 }, { -178, 10, -2 }, { 91, 10, -2 }, { 26, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1313212, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3274, 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 { 1, 24, 25, 19, 34, 3, 31, 12, 21, 32, 29, 16, 28, 23, 11, 26, 15, 22, 17, 30, 27, 33, 5, 18, 6, 8, 10, 9, 13, 4, 2, 14, 7, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.68", "10 0.21", "11 -0.16", "12 0.3", "13 -0.33", "14 0.48", "16 0.41", "17 -0.15", "18 0.28", "19 0.57", "2 -0.57", "20 -0.15", "21 0.26", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.06", "26 0.08", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.36", "30 0.16", "31 0.28", "4 -0.69", "43 0.15", "47 0.15", "48 0.15", "5 -0.66", "52 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 0.05", "7 -0.62", "8 0.16", "9 0.21" } }, { 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 7 acceptor", "4 4 8 9 10 rings", "5 6 11 13 15 17 rings", "6 15 17 20 23 24 26 rings", "6 5 8 11 12 13 14 rings", "6 7 22 27 28 29 30 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }