PC-Compounds ::= { { id { id cid 70633853 }, 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 { p, f, o, o, o, o, o, o, o, 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, 1, 1, 2, 3, 3, 4, 5, 6, 7, 8, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 5, 7, 8, 9, 24, 19, 53, 23, 28, 31, 58, 59, 11, 12, 15, 32, 13, 16, 33, 14, 15, 34, 14, 18, 20, 23, 35, 36, 37, 17, 21, 38, 19, 22, 39, 19, 40, 41, 42, 43, 44, 45, 24, 46, 47, 25, 26, 27, 28, 25, 48, 29, 49, 50, 51, 30, 52, 54, 55, 31, 56, 31, 57 }, order { single, single, single, double, single, single, single, double, single, 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, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 15, bottom 12, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 13, bottom 16, below 33, parity any, type tetrahedral }, tetrahedral { center 12, above 10, top 15, bottom 14, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 14, bottom 18, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 13, bottom 23, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 11, top 17, bottom 21, below 38, parity any, type tetrahedral }, tetrahedral { center 17, above 16, top 19, bottom 22, below 39, parity any, type tetrahedral }, tetrahedral { center 19, above 3, top 17, bottom 18, below 42, parity any, type tetrahedral }, tetrahedral { center 22, above 17, top 25, bottom 26, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 2, top 21, bottom 25, below 48, 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 { { -72564, 10, -4 }, { 43194, 10, -4 }, { 10423, 10, -4 }, { -34026, 10, -4 }, { -57919, 10, -4 }, { 68361, 10, -4 }, { -70543, 10, -4 }, { -73739, 10, -4 }, { -83843, 10, -4 }, { -2688, 10, -4 }, { -105, 10, -3 }, { -1515, 10, -3 }, { -10363, 10, -4 }, { -21349, 10, -4 }, { -1926, 10, -4 }, { 13538, 10, -4 }, { 20014, 10, -4 }, { -3118, 10, -4 }, { 11066, 10, -4 }, { -16295, 10, -4 }, { 22084, 10, -4 }, { 35263, 10, -4 }, { -34052, 10, -4 }, { 365, 10, -2 }, { 42441, 10, -4 }, { 37486, 10, -4 }, { 4143, 10, -3 }, { -46733, 10, -4 }, { 53028, 10, -4 }, { 51943, 10, -4 }, { 58585, 10, -4 }, { -1212, 10, -4 }, { -526, 10, -3 }, { -22177, 10, -4 }, { -23908, 10, -4 }, { 2474, 10, -4 }, { -2, 10, -4 }, { 13111, 10, -4 }, { 19915, 10, -4 }, { -2531, 10, -4 }, { -928, 10, -3 }, { 15295, 10, -4 }, { -20929, 10, -4 }, { -8616, 10, -4 }, { -23819, 10, -4 }, { 17725, 10, -4 }, { 22107, 10, -4 }, { 37088, 10, -4 }, { 31741, 10, -4 }, { 48055, 10, -4 }, { 34749, 10, -4 }, { 37149, 10, -4 }, { 5122, 10, -4 }, { -4567, 10, -3 }, { -47991, 10, -4 }, { 5784, 10, -3 }, { 55901, 10, -4 }, { -78346, 10, -4 }, { -82229, 10, -4 } }, y { { -2295, 10, -4 }, { 26682, 10, -4 }, { -24662, 10, -4 }, { 13865, 10, -4 }, { 3623, 10, -4 }, { 1262, 10, -4 }, { -18315, 10, -4 }, { 444, 10, -4 }, { 321, 10, -3 }, { 17523, 10, -4 }, { 8141, 10, -4 }, { 13829, 10, -4 }, { -4066, 10, -4 }, { 1722, 10, -4 }, { 13554, 10, -4 }, { 4768, 10, -4 }, { -616, 10, -3 }, { -15805, 10, -4 }, { -18819, 10, -4 }, { -9235, 10, -4 }, { 17557, 10, -4 }, { -8782, 10, -4 }, { 5662, 10, -4 }, { 14787, 10, -4 }, { 4746, 10, -4 }, { -15954, 10, -4 }, { -17819, 10, -4 }, { -1014, 10, -4 }, { 7899, 10, -4 }, { -14714, 10, -4 }, { -1634, 10, -4 }, { 27943, 10, -4 }, { 13696, 10, -4 }, { 2152, 10, -3 }, { -5605, 10, -4 }, { 4151, 10, -4 }, { 21453, 10, -4 }, { 73, 10, -3 }, { -2277, 10, -4 }, { -13994, 10, -4 }, { -24847, 10, -4 }, { -26392, 10, -4 }, { -1337, 10, -4 }, { -13538, 10, -4 }, { -16994, 10, -4 }, { 24629, 10, -4 }, { 22737, 10, -4 }, { 11122, 10, -4 }, { -11418, 10, -4 }, { -15647, 10, -4 }, { -26557, 10, -4 }, { -2773, 10, -3 }, { -32785, 10, -4 }, { -11813, 10, -4 }, { 135, 10, -3 }, { 17602, 10, -4 }, { -21717, 10, -4 }, { -24151, 10, -4 }, { -1462, 10, -4 } }, z { { -1201, 10, -4 }, { 13854, 10, -4 }, { 13477, 10, -4 }, { 9251, 10, -4 }, { 2466, 10, -4 }, { -19702, 10, -4 }, { -326, 10, -4 }, { -17096, 10, -4 }, { 7028, 10, -4 }, { -6139, 10, -4 }, { 5616, 10, -4 }, { -13458, 10, -4 }, { 2796, 10, -4 }, { -6897, 10, -4 }, { -20634, 10, -4 }, { 949, 10, -3 }, { 505, 10, -4 }, { -4373, 10, -4 }, { 53, 10, -3 }, { 16093, 10, -4 }, { 1017, 10, -3 }, { 3976, 10, -4 }, { 87, 10, -4 }, { 1409, 10, -3 }, { 4559, 10, -4 }, { 17485, 10, -4 }, { -6626, 10, -4 }, { -4794, 10, -4 }, { -3068, 10, -4 }, { -14271, 10, -4 }, { -12887, 10, -4 }, { -3599, 10, -4 }, { 14136, 10, -4 }, { -16371, 10, -4 }, { -14646, 10, -4 }, { -23509, 10, -4 }, { -27822, 10, -4 }, { 19703, 10, -4 }, { -9787, 10, -4 }, { -15148, 10, -4 }, { -3373, 10, -4 }, { -6145, 10, -4 }, { 22069, 10, -4 }, { 2257, 10, -3 }, { 14296, 10, -4 }, { 17337, 10, -4 }, { 493, 10, -4 }, { 24385, 10, -4 }, { 25623, 10, -4 }, { 20446, 10, -4 }, { 1704, 10, -3 }, { -7935, 10, -4 }, { 12801, 10, -4 }, { -3425, 10, -4 }, { -15398, 10, -4 }, { -2488, 10, -4 }, { -21535, 10, -4 }, { -145, 10, -3 }, { -21625, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435C97D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 647679, 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 { "10165383 225 18333454253360910852", "10366900 7 18260271806665526322", "10906281 52 17386300796114785997", "11578080 2 15696567061778246378", "11963148 33 18040708186923064795", "12011746 2 18333453140363020343", "12166972 35 16845292743623316745", "12236239 1 16702020881066061369", "12516196 113 18040152912127980445", "12730499 353 18411698785842461514", "12788726 201 16588021282026178796", "13533116 47 17561361807420712248", "13617811 41 17821449066552002276", "13782708 43 18339078194596026335", "14170010 4 18334294284444832677", "14840074 17 18335417959315991031", "14955137 171 18335706087228879549", "15183329 4 17703792513707656343", "15840311 113 18201156637730518269", "15849732 13 18409168827209670455", "16728300 4 12965465738479076348", "16728433 281 16734925872364267405", "18222031 100 17894347774558939301", "18608769 82 18337390538725880790", "20105231 36 18202293502525610567", "20511986 3 13190340214022057289", "20691752 17 17968921102798770554", "20715895 44 8502651510770550428", "21150785 3 17822015315361572613", "21267235 1 17846504716045221001", "21521721 280 18411418436278713595", "21781051 124 18113623391271320538", "221357 26 18273497849585385576", "23522609 53 18119273703927210908", "23559900 14 17968384536370597213", "23569943 247 18194968431080294259", "24771750 20 16011314368156349143", "3009799 131 16081371847759490197", "335352 9 18272091609116212148", "34797466 226 17775286079607698005", "4093350 32 17131830993492890520", "4340502 62 18342730858027515633", "465052 167 17489591164273868892", "54039377 194 17702391655091767582", "57527306 92 16660370307512799772", "59755656 215 18334288756695036455" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59346, 10, -2 }, { 1744, 10, -2 }, { 21, 10, -1 }, { 164, 10, -2 }, { 295, 10, -1 }, { 17, 10, -2 }, { -21, 10, -2 }, { 173, 10, -2 }, { -421, 10, -2 }, { -159, 10, -2 }, { 41, 10, -2 }, { -142, 10, -2 }, { -23, 10, -2 }, { 83, 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 { 1271555, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 332, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 96, 14, 36, 60, 196, 163, 69, 179, 95, 62, 205, 29, 107, 195, 169, 41, 194, 104, 73, 154, 149, 148, 180, 117, 18, 120, 31, 3, 188, 164, 109, 185, 147, 200, 64, 17, 46, 153, 94, 203, 88, 130, 25, 201, 65, 52, 89, 211, 37, 51, 181, 118, 193, 34, 162, 61, 56, 38, 168, 165, 27, 26, 152, 28, 208, 151, 10, 199, 197, 8, 189, 6, 21, 175, 207, 5, 12, 166, 141, 167, 126, 133, 63, 184, 210, 171, 80, 137, 98, 20, 97, 106, 209, 150, 71, 160, 202, 81, 143, 178, 116, 24, 15, 16, 157, 129, 84, 9, 70, 108, 138, 76, 4, 113, 40, 77, 172, 100, 110, 13, 66, 103, 115, 123, 42, 79, 23, 122, 187, 55, 190, 140, 2, 43, 74, 173, 22, 7, 155, 134, 119, 174, 182, 132, 57, 159, 58, 68, 11, 170, 128, 32, 78, 35, 49, 114, 124, 161, 112, 158, 191, 47, 198, 54, 87, 105, 145, 139, 156, 125, 86, 121, 82, 176, 183, 206, 102, 30, 67, 186, 59, 53, 83, 192, 90, 33, 127, 85, 135, 111, 75, 50, 19, 39, 99, 44, 204, 131, 142, 136, 93, 144, 146, 91, 177, 101, 92, 45, 48, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 1.51", "10 -0.19", "11 0.09", "12 -0.19", "14 0.16", "15 -0.2", "19 0.28", "2 -0.34", "22 0.28", "23 0.45", "24 0.48", "25 -0.28", "27 -0.29", "28 0.34", "29 -0.14", "3 -0.68", "30 -0.14", "31 0.54", "32 0.1", "34 0.1", "36 0.1", "37 0.1", "4 -0.57", "5 -0.55", "52 0.15", "53 0.4", "56 0.15", "57 0.15", "58 0.5", "59 0.5", "6 -0.57", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { 52, 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 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 7 8 9 anion", "6 10 11 12 13 14 15 rings", "6 11 13 16 17 18 19 rings", "6 16 17 21 22 24 25 rings", "6 22 25 27 29 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 10, atom-chiral-def 6, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }