PC-Compounds ::= { { id { id cid 6615655 }, 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 }, element { s, o, o, o, 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, c, 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, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 11, 12, 10, 23, 31, 32, 8, 10, 11, 11, 21, 32, 52, 53, 9, 33, 34, 14, 15, 12, 13, 16, 35, 17, 36, 18, 37, 19, 20, 22, 38, 22, 39, 24, 40, 25, 41, 26, 27, 42, 24, 25, 43, 44, 28, 45, 29, 46, 30, 47, 30, 48, 49, 32, 50, 51 }, order { single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 10, right 13, rtop 16, rbottom 35, parity any, type planar } }, 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 }, conformers { { x { { 3511, 10, -4 }, { 2308, 10, -3 }, { -58028, 10, -4 }, { -77565, 10, -4 }, { 26962, 10, -4 }, { 2539, 10, -3 }, { -82773, 10, -4 }, { 41196, 10, -4 }, { 49553, 10, -4 }, { 19323, 10, -4 }, { 20382, 10, -4 }, { 5284, 10, -4 }, { -4487, 10, -4 }, { 52878, 10, -4 }, { 53884, 10, -4 }, { -18573, 10, -4 }, { 60644, 10, -4 }, { 6165, 10, -3 }, { -22607, 10, -4 }, { -27475, 10, -4 }, { 16403, 10, -4 }, { 6503, 10, -3 }, { -45028, 10, -4 }, { -35933, 10, -4 }, { -408, 10, -2 }, { 14476, 10, -4 }, { 9521, 10, -4 }, { 5562, 10, -4 }, { 609, 10, -4 }, { -137, 10, -3 }, { -65079, 10, -4 }, { -75623, 10, -4 }, { 43998, 10, -4 }, { 4319, 10, -3 }, { -2395, 10, -4 }, { 49556, 10, -4 }, { 51398, 10, -4 }, { 63283, 10, -4 }, { 65079, 10, -4 }, { -15614, 10, -4 }, { -24309, 10, -4 }, { 71082, 10, -4 }, { -3917, 10, -3 }, { -47617, 10, -4 }, { 19856, 10, -4 }, { 11018, 10, -4 }, { 4024, 10, -4 }, { -4788, 10, -4 }, { -831, 10, -3 }, { -69972, 10, -4 }, { -58465, 10, -4 }, { -80958, 10, -4 }, { -90188, 10, -4 } }, y { { 2921, 10, -4 }, { -28783, 10, -4 }, { -12488, 10, -4 }, { 1918, 10, -4 }, { -5748, 10, -4 }, { 17802, 10, -4 }, { 12796, 10, -4 }, { -595, 10, -3 }, { -789, 10, -3 }, { -17383, 10, -4 }, { 5953, 10, -4 }, { -1397, 10, -3 }, { -23013, 10, -4 }, { -20748, 10, -4 }, { 3192, 10, -4 }, { -20238, 10, -4 }, { -2255, 10, -3 }, { 1391, 10, -4 }, { -20806, 10, -4 }, { -1713, 10, -3 }, { 28097, 10, -4 }, { -1148, 10, -3 }, { -15039, 10, -4 }, { -18187, 10, -4 }, { -1451, 10, -3 }, { 31525, 10, -4 }, { 34761, 10, -4 }, { 41735, 10, -4 }, { 44972, 10, -4 }, { 48458, 10, -4 }, { -3429, 10, -4 }, { 3823, 10, -4 }, { 3402, 10, -4 }, { -14029, 10, -4 }, { -33521, 10, -4 }, { -29455, 10, -4 }, { 13277, 10, -4 }, { -32572, 10, -4 }, { 1001, 10, -3 }, { -23252, 10, -4 }, { -16754, 10, -4 }, { -12884, 10, -4 }, { -18612, 10, -4 }, { -12372, 10, -4 }, { 26358, 10, -4 }, { 32128, 10, -4 }, { 44453, 10, -4 }, { 5021, 10, -3 }, { 56409, 10, -4 }, { -9032, 10, -4 }, { 428, 10, -3 }, { 14166, 10, -4 }, { 18382, 10, -4 } }, z { { -4602, 10, -4 }, { -13146, 10, -4 }, { 6315, 10, -4 }, { 17834, 10, -4 }, { -10784, 10, -4 }, { -7197, 10, -4 }, { -1766, 10, -4 }, { -13829, 10, -4 }, { -1508, 10, -4 }, { -10768, 10, -4 }, { -7775, 10, -4 }, { -7316, 10, -4 }, { -6495, 10, -4 }, { 2592, 10, -4 }, { 5679, 10, -4 }, { -3121, 10, -4 }, { 14038, 10, -4 }, { 17125, 10, -4 }, { 10113, 10, -4 }, { -13264, 10, -4 }, { -3873, 10, -4 }, { 21304, 10, -4 }, { 3204, 10, -4 }, { 13299, 10, -4 }, { -10077, 10, -4 }, { 9467, 10, -4 }, { -13956, 10, -4 }, { 12765, 10, -4 }, { -1066, 10, -3 }, { 2701, 10, -4 }, { -2161, 10, -4 }, { 5863, 10, -4 }, { -18829, 10, -4 }, { -20979, 10, -4 }, { -8379, 10, -4 }, { -2989, 10, -4 }, { 2513, 10, -4 }, { 17289, 10, -4 }, { 22774, 10, -4 }, { 18064, 10, -4 }, { -23654, 10, -4 }, { 30214, 10, -4 }, { 23663, 10, -4 }, { -18257, 10, -4 }, { 1737, 10, -3 }, { -24393, 10, -4 }, { 23166, 10, -4 }, { -18496, 10, -4 }, { 5267, 10, -4 }, { -10205, 10, -4 }, { -6328, 10, -4 }, { -11659, 10, -4 }, { 2328, 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 "0064F26700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 948835, 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 { 40605, 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 { "10006869 2 18341893026684715692", "10074138 170 17902765520028519504", "10162869 55 18201433719277568943", "10439779 11 18056194906519585569", "11399510 152 17683257120093825155", "11456790 92 18187653488131796875", "11646440 116 18410852135860404644", "12788726 201 18334860511727313182", "13008946 113 18117557547129369292", "13150687 139 10303815432509993360", "13782708 43 17531812475532901483", "14028597 1 17822850866704941058", "14466204 15 18410011018160864799", "15131766 46 15911609537839021458", "15448158 71 17622737826478666865", "17868525 174 18264772227890867024", "17980427 23 17631159961030121430", "19301679 30 18191585255682613058", "20511986 3 17346310505719343103", "21033648 29 17702929435845730834", "21223535 225 18341040819332008885", "24771293 8 18059282284168511902", "2838139 119 18412263944331901471", "345986 75 17896860120311507514", "3552219 110 17967532364400703404", "5104073 3 18190746529904680795", "54728670 133 18196351655778966484", "57359948 33 12103029794387776771", "58260988 647 15213573443768116274", "6086070 43 18190153820455051767", "6371009 1 18273220794377851841", "653340 110 18126852590643540904", "79837 15 17906444425716052448", "9777508 108 17908988704159555860" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62984, 10, -2 }, { 1787, 10, -2 }, { 53, 10, -1 }, { 164, 10, -2 }, { 2494, 10, -2 }, { 898, 10, -2 }, { -37, 10, -2 }, { -853, 10, -2 }, { -965, 10, -2 }, { -168, 10, -2 }, { 23, 10, -2 }, { -106, 10, -2 }, { -16, 10, -2 }, { -61, 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 { 1362345, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 346, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 3, 16, 13, 19, 20, 11, 5, 7, 15, 8, 18, 14, 12, 10, 17, 9, 4, 6, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.24", "10 0.62", "11 0.65", "12 0.12", "13 -0.18", "14 -0.15", "15 -0.15", "16 0.03", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.18", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.34", "32 0.57", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.42", "52 0.37", "53 0.37", "6 -0.63", "7 -0.8", "8 0.44", "9 -0.14" } }, { 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 { 74, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 5 10 11 12 rings", "6 16 19 20 23 24 25 rings", "6 21 26 27 28 29 30 rings", "6 9 14 15 17 18 22 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }