PC-Compounds ::= { { id { id cid 9895474 }, 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, 72, 73, 74, 75 }, element { cl, cl, s, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 31, 32, 32, 33, 33, 33, 34, 34, 35, 37, 37, 38, 40, 40, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 35, 36, 20, 22, 24, 41, 28, 31, 42, 39, 75, 39, 21, 22, 22, 28, 58, 26, 27, 33, 13, 14, 18, 43, 15, 44, 45, 16, 46, 47, 17, 48, 49, 17, 50, 51, 52, 53, 19, 54, 55, 20, 56, 57, 21, 23, 24, 25, 32, 31, 59, 28, 30, 29, 35, 30, 34, 60, 36, 36, 63, 39, 61, 62, 37, 64, 38, 38, 40, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, single, single, single, single, double, single, 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, double, single, single, double, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { -7988, 10, -3 }, { 58935, 10, -4 }, { 7726, 10, -4 }, { 26446, 10, -4 }, { -22418, 10, -4 }, { 49126, 10, -4 }, { -49251, 10, -4 }, { -50436, 10, -4 }, { 5131, 10, -4 }, { -15071, 10, -4 }, { -49492, 10, -4 }, { 54929, 10, -4 }, { 64804, 10, -4 }, { 60579, 10, -4 }, { 78557, 10, -4 }, { 74341, 10, -4 }, { 84102, 10, -4 }, { 41416, 10, -4 }, { 35094, 10, -4 }, { 21662, 10, -4 }, { 18584, 10, -4 }, { -1544, 10, -4 }, { 28307, 10, -4 }, { 31978, 10, -4 }, { 34138, 10, -4 }, { -38677, 10, -4 }, { -60761, 10, -4 }, { -24879, 10, -4 }, { -56496, 10, -4 }, { -4229, 10, -3 }, { 43604, 10, -4 }, { 41444, 10, -4 }, { -49056, 10, -4 }, { -66165, 10, -4 }, { -74267, 10, -4 }, { 47257, 10, -4 }, { -7971, 10, -3 }, { -83677, 10, -4 }, { -49661, 10, -4 }, { -90007, 10, -4 }, { 14571, 10, -4 }, { 61007, 10, -4 }, { 53463, 10, -4 }, { 6134, 10, -3 }, { 65796, 10, -4 }, { 61347, 10, -4 }, { 53742, 10, -4 }, { 85499, 10, -4 }, { 7784, 10, -3 }, { 73374, 10, -4 }, { 78325, 10, -4 }, { 86177, 10, -4 }, { 9364, 10, -3 }, { 42603, 10, -4 }, { 34709, 10, -4 }, { 41402, 10, -4 }, { 34062, 10, -4 }, { -18071, 10, -4 }, { 31341, 10, -4 }, { -35826, 10, -4 }, { -39729, 10, -4 }, { -56762, 10, -4 }, { 44244, 10, -4 }, { -63075, 10, -4 }, { -94283, 10, -4 }, { -85945, 10, -4 }, { -98553, 10, -4 }, { -93568, 10, -4 }, { 6936, 10, -4 }, { 16871, 10, -4 }, { 10626, 10, -4 }, { 64505, 10, -4 }, { 58915, 10, -4 }, { 68878, 10, -4 }, { -49641, 10, -4 } }, y { { -14404, 10, -4 }, { -45013, 10, -4 }, { 20391, 10, -4 }, { -19265, 10, -4 }, { -12484, 10, -4 }, { -2564, 10, -3 }, { -39255, 10, -4 }, { -2269, 10, -3 }, { -4355, 10, -4 }, { 8697, 10, -4 }, { -3233, 10, -4 }, { 2925, 10, -3 }, { 18748, 10, -4 }, { 36338, 10, -4 }, { 24801, 10, -4 }, { 42361, 10, -4 }, { 31912, 10, -4 }, { 22855, 10, -4 }, { 16859, 10, -4 }, { 1072, 10, -3 }, { -1975, 10, -4 }, { 6726, 10, -4 }, { -1238, 10, -3 }, { -20721, 10, -4 }, { -14128, 10, -4 }, { 4348, 10, -4 }, { 4559, 10, -4 }, { -809, 10, -4 }, { 17383, 10, -4 }, { 17005, 10, -4 }, { -2418, 10, -3 }, { -30773, 10, -4 }, { -17275, 10, -4 }, { 27434, 10, -4 }, { 1273, 10, -4 }, { -32503, 10, -4 }, { 24292, 10, -4 }, { 11405, 10, -4 }, { -26254, 10, -4 }, { 34891, 10, -4 }, { -26678, 10, -4 }, { -18235, 10, -4 }, { 36826, 10, -4 }, { 14356, 10, -4 }, { 10549, 10, -4 }, { 2924, 10, -3 }, { 44285, 10, -4 }, { 16922, 10, -4 }, { 31921, 10, -4 }, { 50499, 10, -4 }, { 4678, 10, -3 }, { 24534, 10, -4 }, { 36699, 10, -4 }, { 15158, 10, -4 }, { 30449, 10, -4 }, { 9036, 10, -4 }, { 24568, 10, -4 }, { 18122, 10, -4 }, { -7702, 10, -4 }, { 25287, 10, -4 }, { -19193, 10, -4 }, { -19601, 10, -4 }, { -37216, 10, -4 }, { 3748, 10, -3 }, { 9222, 10, -4 }, { 4485, 10, -3 }, { 33468, 10, -4 }, { 34655, 10, -4 }, { -24949, 10, -4 }, { -37364, 10, -4 }, { -23426, 10, -4 }, { -20905, 10, -4 }, { -749, 10, -3 }, { -20641, 10, -4 }, { -45377, 10, -4 } }, z { { 6554, 10, -4 }, { -3904, 10, -4 }, { 9043, 10, -4 }, { 25186, 10, -4 }, { -304, 10, -3 }, { -24694, 10, -4 }, { -2654, 10, -4 }, { -18209, 10, -4 }, { 2033, 10, -4 }, { 3512, 10, -4 }, { 1945, 10, -4 }, { 1479, 10, -4 }, { 6743, 10, -4 }, { -10905, 10, -4 }, { 9454, 10, -4 }, { -8166, 10, -4 }, { -285, 10, -3 }, { -1661, 10, -4 }, { 10886, 10, -4 }, { 7845, 10, -4 }, { 4059, 10, -4 }, { 4372, 10, -4 }, { 2228, 10, -4 }, { 12805, 10, -4 }, { -10335, 10, -4 }, { -616, 10, -4 }, { 607, 10, -4 }, { -102, 10, -4 }, { -2915, 10, -4 }, { -3641, 10, -4 }, { -12315, 10, -4 }, { 10826, 10, -4 }, { 5505, 10, -4 }, { -4918, 10, -4 }, { 2228, 10, -4 }, { -1734, 10, -4 }, { -3329, 10, -4 }, { 187, 10, -4 }, { -6546, 10, -4 }, { -5441, 10, -4 }, { 27876, 10, -4 }, { -27395, 10, -4 }, { 9303, 10, -4 }, { 16146, 10, -4 }, { -486, 10, -4 }, { -19241, 10, -4 }, { -14121, 10, -4 }, { 12589, 10, -4 }, { 17769, 10, -4 }, { -873, 10, -4 }, { -17369, 10, -4 }, { -10699, 10, -4 }, { -362, 10, -4 }, { -9388, 10, -4 }, { -5887, 10, -4 }, { 15212, 10, -4 }, { 1863, 10, -3 }, { 5856, 10, -4 }, { -18661, 10, -4 }, { -6217, 10, -4 }, { 10904, 10, -4 }, { 128, 10, -2 }, { 19129, 10, -4 }, { -7682, 10, -4 }, { 1336, 10, -4 }, { -3367, 10, -4 }, { 1261, 10, -4 }, { -15789, 10, -4 }, { 20236, 10, -4 }, { 28465, 10, -4 }, { 37541, 10, -4 }, { -37405, 10, -4 }, { -27176, 10, -4 }, { -20184, 10, -4 }, { -1031, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0096FE3200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1095171, 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 { 66126, 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 { "10050765 1 18411134758121287119", "10677351 14 18341897381797079551", "11093857 5 17459769166265777699", "11135926 11 18339067294090264324", "11181472 205 18272093751504183393", "12522641 33 18410295852698864852", "12539765 74 18335988683598373140", "13540713 5 17843982364006123400", "13782708 43 18201993353473850739", "14068700 686 17908695482315415929", "14118638 360 18341325695553363975", "15064986 266 18411699907746726191", "15183329 4 18265052428153412385", "15347591 1 18411135848942889967", "15890870 6 18339084904437859708", "19315958 150 18408042892954151493", "20578428 11 18408324376483269344", "23559900 14 18272924995294851283", "24771293 8 18113897216890236380", "335507 130 18265054803006875101", "3411729 13 18408320004343777208", "4073 2 18187365471534993419", "5109719 28 18262810682458007024", "9831232 110 18200595774762263055", "99344 41 18335983159463386580" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82764, 10, -2 }, { 285, 10, -1 }, { 581, 10, -2 }, { 162, 10, -2 }, { 2986, 10, -2 }, { 74, 10, -2 }, { -7, 10, -2 }, { -1968, 10, -2 }, { -591, 10, -2 }, { -971, 10, -2 }, { -96, 10, -2 }, { -283, 10, -2 }, { 149, 10, -2 }, { 117, 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 { 1761868, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 468, 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, 47, 69, 57, 99, 64, 105, 26, 31, 104, 106, 20, 103, 12, 107, 108, 34, 86, 76, 18, 32, 49, 98, 17, 109, 63, 54, 110, 92, 35, 19, 52, 80, 83, 53, 94, 15, 72, 56, 23, 78, 91, 96, 68, 58, 50, 93, 14, 90, 102, 51, 81, 41, 111, 73, 22, 95, 38, 25, 30, 40, 112, 74, 28, 16, 33, 27, 60, 46, 113, 66, 75, 84, 42, 4, 37, 77, 39, 88, 97, 87, 62, 55, 100, 79, 43, 85, 3, 82, 48, 65, 61, 44, 29, 101, 67, 89, 71, 10, 21, 9, 59, 24, 70, 2, 6, 45, 5, 36, 13, 7, 8, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 -0.49", "11 0.05", "19 0.18", "2 -0.18", "20 -0.14", "21 0.17", "22 0.44", "23 0.05", "24 0.08", "25 -0.15", "26 -0.24", "27 -0.15", "28 0.71", "3 -0.08", "30 -0.15", "31 0.08", "32 -0.15", "33 0.32", "34 -0.15", "35 0.18", "36 0.18", "37 -0.14", "38 -0.15", "39 0.66", "4 -0.36", "40 0.14", "41 0.28", "42 0.28", "5 -0.57", "58 0.37", "59 0.15", "6 -0.36", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.65", "75 0.5", "8 -0.57", "9 -0.57" } }, { 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 { 122, 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 { "13", "1 10 donor", "1 11 cation", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 39 anion", "5 11 26 27 29 30 rings", "5 3 9 20 21 22 rings", "6 12 13 14 15 16 17 rings", "6 23 24 25 31 32 36 rings", "6 27 29 34 35 37 38 rings" } } }, count { heavy-atom 42, 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 } } }