PC-Compounds ::= { { id { id cid 9550235 }, 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 }, element { s, f, 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, 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, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31 }, aid2 { 20, 22, 32, 15, 26, 14, 15, 12, 13, 15, 9, 14, 42, 17, 18, 21, 10, 11, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 16, 19, 23, 19, 20, 22, 43, 44, 45, 24, 25, 46, 47, 48, 49, 24, 50, 51, 27, 28, 29, 52, 53, 30, 54, 31, 55, 56, 57, 58, 32, 59, 32, 60 }, order { 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, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 59999, 10, -4 }, { -12647, 10, -4 }, { -54003, 10, -4 }, { 739, 10, -3 }, { -54428, 10, -4 }, { -36103, 10, -4 }, { -3557, 10, -4 }, { 36065, 10, -4 }, { -16743, 10, -4 }, { -24215, 10, -4 }, { -24901, 10, -4 }, { -28593, 10, -4 }, { -29283, 10, -4 }, { 7537, 10, -4 }, { -48669, 10, -4 }, { 20324, 10, -4 }, { 34302, 10, -4 }, { 49468, 10, -4 }, { 22316, 10, -4 }, { 44239, 10, -4 }, { 25513, 10, -4 }, { 56351, 10, -4 }, { 30292, 10, -4 }, { 42198, 10, -4 }, { 15327, 10, -4 }, { -66894, 10, -4 }, { 2023, 10, -4 }, { 19179, 10, -4 }, { -71215, 10, -4 }, { -7428, 10, -4 }, { 973, 10, -3 }, { -3573, 10, -4 }, { -15452, 10, -4 }, { -18023, 10, -4 }, { -33143, 10, -4 }, { -19142, 10, -4 }, { -33854, 10, -4 }, { -34598, 10, -4 }, { -19895, 10, -4 }, { -2066, 10, -3 }, { -35703, 10, -4 }, { -2867, 10, -4 }, { 4884, 10, -3 }, { 55352, 10, -4 }, { 14472, 10, -4 }, { 29671, 10, -4 }, { 21027, 10, -4 }, { 50265, 10, -4 }, { 65812, 10, -4 }, { 28985, 10, -4 }, { 49871, 10, -4 }, { -66321, 10, -4 }, { -74116, 10, -4 }, { -1103, 10, -4 }, { 29433, 10, -4 }, { -63987, 10, -4 }, { -71652, 10, -4 }, { -81048, 10, -4 }, { -17789, 10, -4 }, { 12732, 10, -4 } }, y { { -1299, 10, -4 }, { 40355, 10, -4 }, { 482, 10, -3 }, { -42181, 10, -4 }, { -5031, 10, -4 }, { -8075, 10, -4 }, { -21931, 10, -4 }, { 9887, 10, -4 }, { -27435, 10, -4 }, { -29377, 10, -4 }, { -18631, 10, -4 }, { -16081, 10, -4 }, { -5527, 10, -4 }, { -29908, 10, -4 }, { -2924, 10, -4 }, { -22712, 10, -4 }, { -2753, 10, -4 }, { 15649, 10, -4 }, { -10012, 10, -4 }, { -8946, 10, -4 }, { 16115, 10, -4 }, { 1569, 10, -3 }, { -28613, 10, -4 }, { -21769, 10, -4 }, { 22588, 10, -4 }, { 10484, 10, -4 }, { 23518, 10, -4 }, { 2766, 10, -3 }, { 18667, 10, -4 }, { 29519, 10, -4 }, { 33662, 10, -4 }, { 34592, 10, -4 }, { -37276, 10, -4 }, { -34865, 10, -4 }, { -35483, 10, -4 }, { -1645, 10, -3 }, { -24174, 10, -4 }, { -17952, 10, -4 }, { -10167, 10, -4 }, { 862, 10, -4 }, { -6, 10, -4 }, { -11862, 10, -4 }, { 26073, 10, -4 }, { 10327, 10, -4 }, { -5867, 10, -4 }, { 24097, 10, -4 }, { 909, 10, -3 }, { 2045, 10, -3 }, { 21158, 10, -4 }, { -38455, 10, -4 }, { -26537, 10, -4 }, { 16907, 10, -4 }, { 2441, 10, -4 }, { 19591, 10, -4 }, { 27388, 10, -4 }, { 26639, 10, -4 }, { 12416, 10, -4 }, { 23152, 10, -4 }, { 30228, 10, -4 }, { 37664, 10, -4 } }, z { { 8568, 10, -4 }, { 16713, 10, -4 }, { -3423, 10, -4 }, { -1505, 10, -4 }, { 17197, 10, -4 }, { 3223, 10, -4 }, { -4306, 10, -4 }, { -8971, 10, -4 }, { -6501, 10, -4 }, { 6755, 10, -4 }, { -16055, 10, -4 }, { 12886, 10, -4 }, { -9507, 10, -4 }, { -1962, 10, -4 }, { 6537, 10, -4 }, { 367, 10, -4 }, { -3299, 10, -4 }, { -9895, 10, -4 }, { -5132, 10, -4 }, { 466, 10, -3 }, { -16882, 10, -4 }, { 3607, 10, -4 }, { 7968, 10, -4 }, { 10113, 10, -4 }, { -7916, 10, -4 }, { -8, 10, -2 }, { -12005, 10, -4 }, { 4493, 10, -4 }, { -1278, 10, -3 }, { -3685, 10, -4 }, { 12813, 10, -4 }, { 8725, 10, -4 }, { -11176, 10, -4 }, { 13945, 10, -4 }, { 4878, 10, -4 }, { -25126, 10, -4 }, { -19156, 10, -4 }, { 21846, 10, -4 }, { 15975, 10, -4 }, { -7341, 10, -4 }, { -16426, 10, -4 }, { -3325, 10, -4 }, { -13263, 10, -4 }, { -17485, 10, -4 }, { -11366, 10, -4 }, { -23179, 10, -4 }, { -24004, 10, -4 }, { 11345, 10, -4 }, { 2994, 10, -4 }, { 12374, 10, -4 }, { 16183, 10, -4 }, { 8057, 10, -4 }, { 986, 10, -4 }, { -21644, 10, -4 }, { 7959, 10, -4 }, { -14808, 10, -4 }, { -2176, 10, -3 }, { -11113, 10, -4 }, { -6858, 10, -4 }, { 22453, 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 "0091B99B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 793956, 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 { 40614, 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 18340195281377618678", "10439779 11 18124300860357393298", "1100329 8 18267305528994112836", "11513181 2 17700704956392414031", "12677640 9 18268710700844806167", "12788726 201 18271537415726089584", "12925494 130 18336825398908954963", "13111901 51 18054799377789416089", "13140716 1 18266177408299190234", "13402501 40 18333730196008404717", "14117953 113 18339079285449076742", "14394314 77 18412826918911161377", "14765038 42 18198074753433999056", "14790565 3 17756717695206194436", "150020 26 18189630504258851393", "15238133 3 18113345227846205014", "20642791 178 17970074546035457892", "20715895 44 18335420132263428559", "20764821 26 18197187387193741476", "21133410 38 17914061902508276865", "21298829 104 18271810077962600633", "21585483 110 18410288108419201533", "3298306 158 18410293640642812893", "3680242 22 18335143085408562754", "373842 8 18265051336698865073", "392239 28 18199449109104827280", "4144715 1 18187378635726534323", "463206 1 18338518667767963264", "653340 110 18198345061379812888" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62257, 10, -2 }, { 1364, 10, -2 }, { 531, 10, -2 }, { 142, 10, -2 }, { 1405, 10, -2 }, { 53, 10, -2 }, { -3, 10, -2 }, { 308, 10, -2 }, { -7, 10, -1 }, { -53, 10, -2 }, { -93, 10, -2 }, { 51, 10, -2 }, { 52, 10, -2 }, { -38, 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 { 1309425, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3529, 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, 27, 50, 55, 96, 106, 70, 18, 90, 40, 65, 66, 30, 83, 34, 105, 61, 59, 101, 6, 62, 12, 60, 44, 84, 37, 82, 45, 76, 20, 87, 100, 97, 68, 103, 86, 75, 71, 13, 42, 63, 43, 17, 91, 53, 85, 47, 2, 94, 93, 49, 73, 77, 15, 78, 104, 7, 31, 52, 74, 58, 41, 19, 16, 72, 8, 23, 79, 69, 107, 88, 54, 92, 5, 56, 46, 10, 3, 80, 26, 102, 95, 25, 33, 64, 99, 14, 11, 38, 67, 39, 4, 22, 48, 9, 89, 51, 21, 98, 81, 36, 24, 29, 35, 28, 32, 57, 108 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.33", "12 0.3", "13 0.3", "14 0.54", "15 0.78", "16 0.09", "17 0.1", "18 0.37", "19 -0.15", "2 -0.19", "20 0.1", "21 0.51", "22 0.23", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.28", "27 -0.15", "28 -0.15", "3 -0.43", "30 -0.15", "31 -0.15", "32 0.19", "4 -0.57", "42 0.37", "45 0.15", "5 -0.57", "50 0.15", "51 0.15", "54 0.15", "55 0.15", "59 0.15", "6 -0.66", "60 0.15", "7 -0.73", "8 -0.84", "9 0.3" } }, { 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 { 1, 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 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 cation", "6 1 8 17 18 20 22 rings", "6 16 17 19 20 23 24 rings", "6 25 27 28 30 31 32 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 32, 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 2 } } }