PC-Compounds ::= { { id { id cid 5055072 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 10, 11, 33, 8, 21, 11, 21, 16, 17, 7, 9, 17, 8, 9, 16, 14, 15, 12, 29, 13, 30, 31, 12, 32, 22, 23, 19, 34, 20, 35, 36, 37, 19, 20, 24, 38, 39, 25, 26, 40, 27, 41, 42, 43, 44, 45, 46, 47, 28, 48, 28, 49, 50 }, order { single, single, single, single, double, double, single, single, double, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -3296, 10, -3 }, { -3654, 10, -4 }, { -26718, 10, -4 }, { 34522, 10, -4 }, { 32408, 10, -4 }, { 13265, 10, -4 }, { 38618, 10, -4 }, { -687, 10, -4 }, { 18956, 10, -4 }, { -29992, 10, -4 }, { -23035, 10, -4 }, { -10043, 10, -4 }, { -42194, 10, -4 }, { 31064, 10, -4 }, { 52157, 10, -4 }, { 21403, 10, -4 }, { 39702, 10, -4 }, { 50592, 10, -4 }, { 37051, 10, -4 }, { 58144, 10, -4 }, { -16669, 10, -4 }, { -50026, 10, -4 }, { -45536, 10, -4 }, { 56992, 10, -4 }, { -20348, 10, -4 }, { -6136, 10, -3 }, { -5687, 10, -3 }, { -64782, 10, -4 }, { 13042, 10, -4 }, { -25727, 10, -4 }, { -22512, 10, -4 }, { -7249, 10, -4 }, { -42449, 10, -4 }, { 20566, 10, -4 }, { 58351, 10, -4 }, { 17688, 10, -4 }, { 5018, 10, -3 }, { 31076, 10, -4 }, { 68682, 10, -4 }, { -47468, 10, -4 }, { -39461, 10, -4 }, { 67582, 10, -4 }, { 52221, 10, -4 }, { 56197, 10, -4 }, { -24241, 10, -4 }, { -28022, 10, -4 }, { -11659, 10, -4 }, { -67525, 10, -4 }, { -59539, 10, -4 }, { -73609, 10, -4 } }, y { { -5967, 10, -4 }, { -35195, 10, -4 }, { -28519, 10, -4 }, { -28402, 10, -4 }, { -5528, 10, -4 }, { -20039, 10, -4 }, { 7336, 10, -4 }, { -22509, 10, -4 }, { -7568, 10, -4 }, { 7498, 10, -4 }, { -16037, 10, -4 }, { -12414, 10, -4 }, { 16238, 10, -4 }, { 19013, 10, -4 }, { 8059, 10, -4 }, { -30033, 10, -4 }, { -16147, 10, -4 }, { 32139, 10, -4 }, { 31416, 10, -4 }, { 20461, 10, -4 }, { -37469, 10, -4 }, { 17583, 10, -4 }, { 22905, 10, -4 }, { 454, 10, -2 }, { -51384, 10, -4 }, { 25707, 10, -4 }, { 31028, 10, -4 }, { 32429, 10, -4 }, { 341, 10, -4 }, { 7932, 10, -4 }, { 11857, 10, -4 }, { -2448, 10, -4 }, { -8812, 10, -4 }, { 18949, 10, -4 }, { -789, 10, -4 }, { -40002, 10, -4 }, { -15368, 10, -4 }, { 4045, 10, -3 }, { 20895, 10, -4 }, { 12378, 10, -4 }, { 21872, 10, -4 }, { 45233, 10, -4 }, { 5322, 10, -3 }, { 48117, 10, -4 }, { -56749, 10, -4 }, { -51291, 10, -4 }, { -56813, 10, -4 }, { 26794, 10, -4 }, { 36258, 10, -4 }, { 38752, 10, -4 } }, z { { 1378, 10, -4 }, { 3705, 10, -4 }, { 5765, 10, -4 }, { -10492, 10, -4 }, { -3036, 10, -4 }, { -2576, 10, -4 }, { -728, 10, -4 }, { 21, 10, -3 }, { -244, 10, -4 }, { -2298, 10, -4 }, { 2206, 10, -4 }, { -713, 10, -4 }, { -194, 10, -3 }, { -1784, 10, -4 }, { 2544, 10, -4 }, { -7661, 10, -4 }, { -8096, 10, -4 }, { 3705, 10, -4 }, { 432, 10, -4 }, { 4762, 10, -4 }, { 631, 10, -3 }, { -13345, 10, -4 }, { 979, 10, -3 }, { 6077, 10, -4 }, { 10204, 10, -4 }, { -13014, 10, -4 }, { 10121, 10, -4 }, { -1282, 10, -4 }, { 4286, 10, -4 }, { -12409, 10, -4 }, { 4462, 10, -4 }, { -3842, 10, -4 }, { 3531, 10, -4 }, { -4591, 10, -4 }, { 3743, 10, -4 }, { -9846, 10, -4 }, { -1082, 10, -3 }, { -464, 10, -4 }, { 7383, 10, -4 }, { -22532, 10, -4 }, { 18738, 10, -4 }, { 3282, 10, -4 }, { 72, 10, -4 }, { 16649, 10, -4 }, { 1501, 10, -4 }, { 18006, 10, -4 }, { 14055, 10, -4 }, { -2189, 10, -3 }, { 19258, 10, -4 }, { -1023, 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 "004D226000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 968207, 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 { 40733, 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 { "10439779 11 18266447879770629616", "10675989 125 18268993076957436792", "10937287 8 18409166593594788283", "11059845 2 18193809713923558984", "11408170 253 17546462519086450380", "12107183 9 18261657213487991994", "12788726 201 18194383701806474875", "12925494 130 18410854386597600936", "13540713 4 18340503226290983494", "13955234 65 17756710733275236571", "13965767 371 17894905201005258502", "14223995 32 18271234041407852824", "14251764 75 18341335513690743433", "14790565 3 18339364033670895009", "14848178 96 18341047428458320017", "15142526 21 18337110069135494851", "15276724 80 18342458175672507375", "15320295 44 18058999598295887325", "15326921 28 17910940663832729752", "16992779 147 17981061717135774457", "1768 85 18266187136874960473", "19053607 189 18270948133523687296", "19309040 13 18131355210849803757", "20238998 120 17689437505193209371", "20715895 44 18412540981916513264", "21033648 29 18260276221886813399", "21049683 118 17603585176000027131", "21716022 299 14690322345056993959", "22122407 14 17908998604255119097", "23522609 53 17559114265070254185", "23559900 14 18342461396634020510", "23569914 2 16339449384926474960", "23845131 108 18188493467834795339", "24204213 92 17270613357122773014", "27425 322 18270397171229651671", "2748736 6 18340475733836037080", "283562 15 18335978770893299699", "2838139 119 18412539946639503766", "376196 1 18412262830918000398", "4144715 1 18262805206785960002", "4487111 67 17474109181641639852", "44880168 125 13768198381444165392", "5104073 3 18187365411062891251", "53794403 172 18410299081496335380", "550186 72 17546728617609716670", "57527585 21 18054492871019942478", "5951187 136 17985273980066391885", "6036956 94 17831579043509959221", "6371009 1 18196364819162561105", "6371380 46 18264493893031349622", "7970288 3 11276881543375152352", "9849439 229 18408044013439059821", "9961470 85 18411982459942901280" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5563, 10, -1 }, { 1592, 10, -2 }, { 711, 10, -2 }, { 99, 10, -2 }, { 638, 10, -2 }, { 298, 10, -2 }, { -9, 10, -2 }, { -2513, 10, -2 }, { -3, 10, -1 }, { 67, 10, -2 }, { 169, 10, -2 }, { 81, 10, -2 }, { -6, 10, -2 }, { 268, 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 { 1224523, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2953, 10, -1 } } } } }, 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, 72, 77, 35, 70, 61, 25, 68, 13, 46, 24, 79, 59, 67, 33, 63, 43, 47, 64, 34, 11, 80, 20, 39, 22, 31, 65, 56, 71, 51, 16, 27, 36, 52, 41, 15, 19, 78, 14, 66, 74, 3, 55, 37, 60, 45, 73, 75, 48, 21, 44, 54, 26, 58, 23, 69, 50, 57, 6, 4, 28, 8, 38, 29, 49, 18, 40, 10, 2, 76, 30, 12, 32, 5, 17, 53, 9, 42, 62, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.87", "10 0.51", "11 0.41", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.16", "17 0.16", "18 -0.14", "19 -0.15", "2 -0.62", "20 -0.15", "21 0.48", "22 -0.15", "23 -0.15", "24 0.14", "25 0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.15", "3 -0.62", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "48 0.15", "49 0.15", "50 0.15", "8 0.31", "9 -0.15" } }, { 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 { 5, 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 donor", "1 4 acceptor", "3 1 3 11 cation", "3 2 3 21 cation", "6 13 22 23 26 27 28 rings", "6 2 3 8 11 12 21 rings", "6 4 5 6 9 16 17 rings", "6 7 14 15 18 19 20 rings" } } }, count { heavy-atom 28, 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 } } }