PC-Compounds ::= { { id { id cid 1142596 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { o, o, o, o, n, n, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 23, 24, 31, 34, 33, 35, 11, 20, 24, 16, 23, 57, 8, 9, 26, 27, 10, 27, 12, 13, 36, 14, 37, 38, 15, 39, 40, 17, 42, 43, 17, 44, 45, 18, 19, 41, 46, 47, 21, 48, 49, 22, 50, 51, 23, 25, 52, 22, 53, 54, 55, 56, 26, 58, 59, 60, 61, 62, 28, 29, 30, 31, 63, 32, 64, 33, 33, 65, 66, 67, 68, 69, 70, 71 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 5, top 23, bottom 25, below 52, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 53732, 10, -4 }, { 10178, 10, -4 }, { -54536, 10, -4 }, { -76784, 10, -4 }, { 29426, 10, -4 }, { 32865, 10, -4 }, { -6645, 10, -4 }, { -15408, 10, -4 }, { -11673, 10, -4 }, { -24639, 10, -4 }, { 37827, 10, -4 }, { 37663, 10, -4 }, { 33535, 10, -4 }, { 4606, 10, -3 }, { 41951, 10, -4 }, { 3591, 10, -3 }, { 4179, 10, -3 }, { 23465, 10, -4 }, { 4063, 10, -3 }, { 36256, 10, -4 }, { 16722, 10, -4 }, { 2782, 10, -3 }, { 42162, 10, -4 }, { 15645, 10, -4 }, { 47078, 10, -4 }, { 7583, 10, -4 }, { -26545, 10, -4 }, { -39424, 10, -4 }, { -40792, 10, -4 }, { -50591, 10, -4 }, { -53327, 10, -4 }, { -63124, 10, -4 }, { -64493, 10, -4 }, { -42638, 10, -4 }, { -87677, 10, -4 }, { 4823, 10, -3 }, { 27567, 10, -4 }, { 41535, 10, -4 }, { 34488, 10, -4 }, { 23039, 10, -4 }, { 43511, 10, -4 }, { 56637, 10, -4 }, { 4519, 10, -3 }, { 38207, 10, -4 }, { 52288, 10, -4 }, { 31688, 10, -4 }, { 48448, 10, -4 }, { 16781, 10, -4 }, { 26394, 10, -4 }, { 47182, 10, -4 }, { 46142, 10, -4 }, { 29304, 10, -4 }, { 9226, 10, -4 }, { 11562, 10, -4 }, { 28904, 10, -4 }, { 2546, 10, -3 }, { 23654, 10, -4 }, { 51441, 10, -4 }, { 42887, 10, -4 }, { 55389, 10, -4 }, { 11185, 10, -4 }, { 8201, 10, -4 }, { -31898, 10, -4 }, { -49829, 10, -4 }, { -71345, 10, -4 }, { -35348, 10, -4 }, { -38403, 10, -4 }, { -45461, 10, -4 }, { -8944, 10, -3 }, { -86387, 10, -4 }, { -96661, 10, -4 } }, y { { -10152, 10, -4 }, { 20947, 10, -4 }, { -18354, 10, -4 }, { -3362, 10, -4 }, { 10324, 10, -4 }, { -20187, 10, -4 }, { 9182, 10, -4 }, { 2311, 10, -4 }, { 19362, 10, -4 }, { 19333, 10, -4 }, { 16833, 10, -4 }, { 32001, 10, -4 }, { 13078, 10, -4 }, { 39187, 10, -4 }, { 20282, 10, -4 }, { -31744, 10, -4 }, { 35401, 10, -4 }, { -37275, 10, -4 }, { -43507, 10, -4 }, { 1061, 10, -4 }, { -45845, 10, -4 }, { -50191, 10, -4 }, { -10225, 10, -4 }, { 13071, 10, -4 }, { 814, 10, -3 }, { 5772, 10, -4 }, { 9038, 10, -4 }, { 5828, 10, -4 }, { -4815, 10, -4 }, { 13352, 10, -4 }, { -794, 10, -3 }, { 10231, 10, -4 }, { -416, 10, -4 }, { -25536, 10, -4 }, { 4814, 10, -4 }, { 13606, 10, -4 }, { 36195, 10, -4 }, { 34463, 10, -4 }, { 2247, 10, -4 }, { 15451, 10, -4 }, { -28932, 10, -4 }, { 36645, 10, -4 }, { 50029, 10, -4 }, { 17886, 10, -4 }, { 16643, 10, -4 }, { 39231, 10, -4 }, { 4019, 10, -3 }, { -29495, 10, -4 }, { -43662, 10, -4 }, { -40591, 10, -4 }, { -50594, 10, -4 }, { -3326, 10, -4 }, { -3997, 10, -3 }, { -54424, 10, -4 }, { -61082, 10, -4 }, { -46879, 10, -4 }, { -19605, 10, -4 }, { 1249, 10, -4 }, { 16637, 10, -4 }, { 1188, 10, -3 }, { 8421, 10, -4 }, { -5045, 10, -4 }, { -1044, 10, -3 }, { 21705, 10, -4 }, { 16502, 10, -4 }, { -19194, 10, -4 }, { -3049, 10, -3 }, { -33452, 10, -4 }, { 393, 10, -3 }, { 15217, 10, -4 }, { 1057, 10, -4 } }, z { { 1718, 10, -4 }, { -2275, 10, -4 }, { -16997, 10, -4 }, { -9736, 10, -4 }, { 5128, 10, -4 }, { 3239, 10, -4 }, { 15729, 10, -4 }, { 8266, 10, -4 }, { 22851, 10, -4 }, { 20005, 10, -4 }, { -4633, 10, -4 }, { -2591, 10, -4 }, { -18841, 10, -4 }, { -13121, 10, -4 }, { -29343, 10, -4 }, { -4831, 10, -4 }, { -27274, 10, -4 }, { -11656, 10, -4 }, { 3633, 10, -4 }, { 14218, 10, -4 }, { -978, 10, -4 }, { 8598, 10, -4 }, { 587, 10, -3 }, { 5492, 10, -4 }, { 2222, 10, -3 }, { 16087, 10, -4 }, { 11274, 10, -4 }, { 5875, 10, -4 }, { -3035, 10, -4 }, { 9519, 10, -4 }, { -8299, 10, -4 }, { 4252, 10, -4 }, { -4656, 10, -4 }, { -20203, 10, -4 }, { -5505, 10, -4 }, { -3586, 10, -4 }, { -3005, 10, -4 }, { 7374, 10, -4 }, { -20298, 10, -4 }, { -20814, 10, -4 }, { -122, 10, -2 }, { -11702, 10, -4 }, { -11776, 10, -4 }, { -3936, 10, -3 }, { -28855, 10, -4 }, { -2918, 10, -3 }, { -34541, 10, -4 }, { -15482, 10, -4 }, { -2008, 10, -3 }, { 11903, 10, -4 }, { -2671, 10, -4 }, { 21408, 10, -4 }, { 4452, 10, -4 }, { -5406, 10, -4 }, { 8873, 10, -4 }, { 18776, 10, -4 }, { 7468, 10, -4 }, { 29545, 10, -4 }, { 27722, 10, -4 }, { 16167, 10, -4 }, { 26079, 10, -4 }, { 14601, 10, -4 }, { -5645, 10, -4 }, { 16439, 10, -4 }, { 7524, 10, -4 }, { -25362, 10, -4 }, { -11398, 10, -4 }, { -27224, 10, -4 }, { 5269, 10, -4 }, { -8681, 10, -4 }, { -10511, 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 "00116F4400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 921466, 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 { 50752, 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 { "10554248 39 18336817607933316845", "10622 236 18125438618542515195", "10677351 27 18129962155861909943", "10940486 97 17693393143917373696", "11017883 126 18335412444420032375", "11069576 57 18411422782859470086", "11135609 149 17827339013267177562", "11796584 16 17346881152464492505", "13533116 47 18272931574942077923", "1361 2 18410856543014211594", "14068700 675 18127975192411236834", "14092694 8 17969201469425856567", "15001296 14 18201710743782047471", "15183329 4 18202569501540123169", "15250474 111 18273495667673323483", "15264996 154 18130796611751494999", "15448158 6 17625820462347373310", "15484559 13 18339368564913834764", "15705408 1 18048064912171117468", "15799311 1 18131637794376066539", "16992828 155 10990294885124487998", "18365409 1 18199463441489944950", "21033648 29 14562807802443481233", "21223535 225 17241596248274149117", "21304303 282 17688314908342245636", "22121540 332 16370996448021730964", "23522609 53 17986700146086766313", "25222932 49 17345734408743615700", "3004659 81 18412821365523021059", "3044373 193 17095529521647880653", "3103668 31 17400938882268282634", "34797466 226 17749389274318720313", "3534868 343 18411147913163750152", "4093350 32 18040716982835816165", "46194498 28 18040153993916296772", "463206 1 18201993361278022923", "474144 1 18271812284916421095", "5223283 242 17608641722564958797", "5326457 24 18342736287161459755", "54076057 255 9150885144246932370", "59682541 52 18333452023882851349", "9831354 38 18269856271354075854" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66692, 10, -2 }, { 1832, 10, -2 }, { 577, 10, -2 }, { 228, 10, -2 }, { 406, 10, -1 }, { 695, 10, -2 }, { -61, 10, -2 }, { -255, 10, -2 }, { -584, 10, -2 }, { -1231, 10, -2 }, { -208, 10, -2 }, { -154, 10, -2 }, { -156, 10, -2 }, { -468, 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 { 1402019, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 376, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 50, 70, 30, 35, 52, 42, 8, 67, 40, 3, 29, 34, 68, 39, 63, 19, 15, 22, 65, 56, 24, 28, 11, 73, 64, 38, 41, 14, 59, 43, 31, 55, 62, 72, 61, 58, 26, 32, 6, 51, 17, 20, 13, 10, 74, 21, 7, 44, 57, 54, 27, 75, 45, 36, 4, 12, 53, 5, 69, 71, 48, 25, 16, 9, 60, 37, 49, 47, 33, 66, 23, 46, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.23", "11 0.3", "16 0.3", "2 -0.57", "20 0.36", "23 0.57", "24 0.57", "26 0.32", "27 0.46", "28 0.05", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 0.08", "34 0.28", "35 0.28", "4 -0.36", "5 -0.66", "57 0.37", "6 -0.73", "63 0.15", "64 0.15", "65 0.15", "7 0.58", "8 -0.71", "9 -0.42" } }, { 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 { 132, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 8 10 27 cation", "5 16 18 19 21 22 rings", "5 7 8 9 10 27 rings", "6 11 12 13 14 15 17 rings", "6 28 29 30 31 32 33 rings" } } }, count { heavy-atom 35, 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 2 } } }