PC-Compounds ::= { { id { id cid 2998821 }, 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 }, element { s, o, o, o, 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, 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, 1, 1, 2, 2, 3, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 26, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 6, 7, 10, 31, 13, 14, 21, 27, 22, 27, 11, 12, 15, 18, 22, 44, 25, 50, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 16, 17, 19, 40, 20, 41, 19, 20, 42, 43, 22, 23, 45, 46, 47, 48, 26, 27, 28, 26, 29, 49, 30, 51, 30, 52, 53, 54, 55, 56 }, order { double, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 3, top 22, bottom 23, below 45, parity any, 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 }, conformers { { x { { 55215, 10, -4 }, { -91329, 10, -4 }, { 22115, 10, -4 }, { 11, 10, -3 }, { 31651, 10, -4 }, { 52496, 10, -4 }, { 47532, 10, -4 }, { -65184, 10, -4 }, { -14107, 10, -4 }, { 55404, 10, -4 }, { -76571, 10, -4 }, { -68457, 10, -4 }, { -87967, 10, -4 }, { -80281, 10, -4 }, { -52389, 10, -4 }, { -50862, 10, -4 }, { -41158, 10, -4 }, { -2687, 10, -3 }, { -38102, 10, -4 }, { -28398, 10, -4 }, { 9985, 10, -4 }, { -1729, 10, -4 }, { 10416, 10, -4 }, { 44284, 10, -4 }, { 55526, 10, -4 }, { 44159, 10, -4 }, { 32193, 10, -4 }, { 55772, 10, -4 }, { 67015, 10, -4 }, { 67138, 10, -4 }, { 72393, 10, -4 }, { -73805, 10, -4 }, { -79995, 10, -4 }, { -71049, 10, -4 }, { -60023, 10, -4 }, { -8534, 10, -3 }, { -96869, 10, -4 }, { -77607, 10, -4 }, { -83497, 10, -4 }, { -59376, 10, -4 }, { -42162, 10, -4 }, { -37054, 10, -4 }, { -20206, 10, -4 }, { -1392, 10, -3 }, { 845, 10, -3 }, { 1587, 10, -4 }, { 19266, 10, -4 }, { 11085, 10, -4 }, { 35299, 10, -4 }, { 61495, 10, -4 }, { 56075, 10, -4 }, { 75934, 10, -4 }, { 76087, 10, -4 }, { 78452, 10, -4 }, { 74992, 10, -4 }, { 73842, 10, -4 } }, y { { -29519, 10, -4 }, { -15283, 10, -4 }, { 12971, 10, -4 }, { -68, 10, -3 }, { 33698, 10, -4 }, { -43558, 10, -4 }, { -22137, 10, -4 }, { -5094, 10, -4 }, { 15737, 10, -4 }, { -2128, 10, -3 }, { 3973, 10, -4 }, { -18122, 10, -4 }, { -3406, 10, -4 }, { -24321, 10, -4 }, { 126, 10, -4 }, { 12403, 10, -4 }, { -6948, 10, -4 }, { 10534, 10, -4 }, { 17608, 10, -4 }, { -1743, 10, -4 }, { 18987, 10, -4 }, { 1011, 10, -3 }, { 21072, 10, -4 }, { 13993, 10, -4 }, { -7003, 10, -4 }, { 45, 10, -4 }, { 21501, 10, -4 }, { 20891, 10, -4 }, { -104, 10, -4 }, { 13844, 10, -4 }, { -28294, 10, -4 }, { 12663, 10, -4 }, { 7493, 10, -4 }, { -16573, 10, -4 }, { -251, 10, -2 }, { -6001, 10, -4 }, { 2953, 10, -4 }, { -27044, 10, -4 }, { -33446, 10, -4 }, { 18113, 10, -4 }, { -16462, 10, -4 }, { 27172, 10, -4 }, { -7775, 10, -4 }, { 2485, 10, -3 }, { 2862, 10, -3 }, { 2632, 10, -3 }, { 26838, 10, -4 }, { 11447, 10, -4 }, { -5585, 10, -4 }, { -25453, 10, -4 }, { 31755, 10, -4 }, { -549, 10, -3 }, { 19215, 10, -4 }, { -32746, 10, -4 }, { -17809, 10, -4 }, { -33827, 10, -4 } }, z { { -6031, 10, -4 }, { 3978, 10, -4 }, { -2672, 10, -4 }, { 2776, 10, -4 }, { 395, 10, -4 }, { -3571, 10, -4 }, { -15857, 10, -4 }, { 237, 10, -3 }, { -6267, 10, -4 }, { 9091, 10, -4 }, { 4201, 10, -4 }, { -3583, 10, -4 }, { 1114, 10, -3 }, { 3776, 10, -4 }, { 208, 10, -4 }, { -6234, 10, -4 }, { 4494, 10, -4 }, { -4104, 10, -4 }, { -839, 10, -3 }, { 2338, 10, -4 }, { -6912, 10, -4 }, { -2785, 10, -4 }, { -21978, 10, -4 }, { 4936, 10, -4 }, { 8995, 10, -4 }, { 5033, 10, -4 }, { 709, 10, -4 }, { 8805, 10, -4 }, { 12863, 10, -4 }, { 12768, 10, -4 }, { -10491, 10, -4 }, { 10286, 10, -4 }, { -5609, 10, -4 }, { -1413, 10, -3 }, { -3197, 10, -4 }, { 21467, 10, -4 }, { 11485, 10, -4 }, { 14059, 10, -4 }, { -1343, 10, -4 }, { -9826, 10, -4 }, { 9656, 10, -4 }, { -13452, 10, -4 }, { 599, 10, -3 }, { -10783, 10, -4 }, { -1868, 10, -4 }, { -25734, 10, -4 }, { -24869, 10, -4 }, { -2718, 10, -3 }, { 2215, 10, -4 }, { 16258, 10, -4 }, { 8798, 10, -4 }, { 15956, 10, -4 }, { 15776, 10, -4 }, { -2579, 10, -4 }, { -12026, 10, -4 }, { -19799, 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 "002DC22500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1002213, 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 { 55841, 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 { "10 15 15267348439963640121", "10316853 100 18408325467331850030", "10533779 47 18335996302985868587", "10669705 251 18410579504311956159", "10816530 90 9295291616661846438", "10981352 41 18410572894530789326", "11103572 95 18412544280778203561", "11135609 127 10953744426273052422", "11408170 108 18411139156917163839", "11607047 141 15482676750651413358", "11607047 191 13697012834251608428", "117089 54 17840309913908136822", "11991303 11 13767931256232414801", "12166972 35 18114179782947259205", "12373685 5 17417805167668683679", "12522641 24 18060698411699380514", "12539747 72 12463277120843185925", "12623949 98 18411983529800630580", "12655364 131 18336279964206700971", "12717326 69 18200316648868802671", "13008946 119 17771047588129930456", "13533116 47 18411418436057635168", "13617811 41 15791728594380631798", "13685833 64 18187361042975746609", "13782708 43 18260264144723646245", "13989917 61 18412263939404717150", "14211702 104 18335424577491218115", "14268113 111 17897176916889134915", "14556957 393 13695863675868048111", "14598715 104 13614250239869852403", "15183329 4 15430045326840137798", "15392192 104 18337107994756254232", "15510800 12 18114190751960729043", "16990366 60 18122057604041677794", "1768 124 18411133662593351342", "19301679 30 18272654498360459792", "19315958 150 18342174496923210920", "1979834 28 18271793628675479608", "19841028 212 18341332215023939706", "20165401 70 18342172267313685494", "20397935 70 18342739607413850628", "20505436 4 17273407491136567468", "20554085 129 13973964289926010404", "21049683 118 12535334672384933244", "21102433 48 18268992168076198523", "21130935 74 18413672413793863659", "21150785 3 11386360448802333825", "21197605 99 18410006655212759034", "21267235 1 17676204697995010589", "21362267 313 18060430084678008705", "21781051 124 16443644470897237769", "22864921 267 18343026562209655395", "23569943 247 17902511493634390794", "23576562 1 8285903663454892817", "3383291 50 17894351107764908779", "3504750 166 18341894087736745253", "5104073 3 17917436371659244713", "5758199 1 13182748065358970021", "6441014 3 17403739948375839414", "9831232 110 18261109621857274102", "9937071 3 18260832644561064315" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59166, 10, -2 }, { 2851, 10, -2 }, { 372, 10, -2 }, { 124, 10, -2 }, { 3749, 10, -2 }, { 264, 10, -2 }, { -31, 10, -2 }, { 1922, 10, -2 }, { 777, 10, -2 }, { -722, 10, -2 }, { -108, 10, -2 }, { -135, 10, -2 }, { -17, 10, -2 }, { 288, 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 { 1236106, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3358, 10, -1 } } } } }, 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 { 1, 231, 251, 195, 229, 207, 192, 223, 69, 96, 102, 170, 243, 224, 144, 165, 232, 132, 242, 108, 210, 121, 249, 179, 197, 188, 187, 58, 171, 209, 160, 240, 175, 57, 156, 196, 2, 84, 152, 237, 71, 212, 11, 233, 239, 98, 203, 95, 168, 135, 177, 114, 252, 55, 234, 226, 113, 3, 247, 123, 185, 213, 109, 129, 245, 30, 41, 118, 106, 184, 133, 204, 141, 29, 35, 222, 87, 246, 190, 205, 127, 173, 40, 211, 206, 16, 166, 130, 13, 235, 67, 199, 125, 150, 174, 80, 14, 183, 94, 221, 181, 24, 153, 244, 198, 110, 82, 142, 228, 51, 158, 120, 70, 68, 38, 48, 230, 62, 99, 25, 100, 169, 241, 248, 155, 124, 214, 148, 46, 42, 21, 193, 89, 43, 28, 215, 85, 23, 191, 26, 201, 137, 159, 15, 103, 216, 208, 236, 7, 17, 101, 44, 128, 81, 119, 146, 140, 91, 167, 218, 79, 254, 10, 147, 145, 202, 59, 172, 225, 151, 200, 227, 161, 64, 56, 72, 20, 49, 162, 88, 61, 19, 131, 53, 4, 180, 104, 139, 111, 163, 219, 182, 105, 117, 178, 60, 5, 116, 217, 97, 238, 149, 63, 36, 86, 12, 22, 122, 154, 93, 157, 189, 136, 9, 54, 47, 115, 33, 66, 75, 126, 220, 52, 31, 45, 74, 77, 194, 32, 76, 250, 143, 112, 253, 50, 73, 134, 27, 164, 90, 92, 78, 186, 107, 18, 39, 37, 65, 176, 138, 34, 83, 8, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 1.33", "10 -0.76", "11 0.37", "12 0.37", "13 0.28", "14 0.28", "15 0.1", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.56", "20 -0.15", "21 0.34", "22 0.57", "24 0.09", "25 0.2", "26 -0.15", "27 0.63", "28 -0.15", "29 -0.15", "3 -0.43", "30 -0.15", "31 0.11", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "49 0.15", "5 -0.57", "50 0.42", "51 0.15", "52 0.15", "53 0.15", "6 -0.65", "7 -0.65", "8 -0.84", "9 -0.55" } }, { 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 { 102, 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 { "11", "1 10 donor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 donor", "6 15 16 17 18 19 20 rings", "6 2 8 11 12 13 14 rings", "6 24 25 26 28 29 30 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }