PC-Compounds ::= { { id { id cid 24791374 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 16, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30 }, aid2 { 19, 21, 5, 20, 15, 7, 15, 16, 17, 29, 30, 8, 31, 32, 10, 11, 12, 13, 14, 13, 33, 14, 34, 24, 35, 36, 37, 38, 17, 39, 40, 41, 22, 19, 23, 27, 25, 21, 22, 42, 43, 44, 26, 29, 45, 46, 47, 28, 48, 28, 49, 30, 50, 51, 52, 53 }, order { single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -36998, 10, -4 }, { -29487, 10, -4 }, { -10786, 10, -4 }, { 2439, 10, -4 }, { -19999, 10, -4 }, { 11853, 10, -4 }, { 4853, 10, -4 }, { 17857, 10, -4 }, { 42012, 10, -4 }, { 20054, 10, -4 }, { 27739, 10, -4 }, { 54924, 10, -4 }, { 32131, 10, -4 }, { 39816, 10, -4 }, { -8659, 10, -4 }, { 1218, 10, -3 }, { -18014, 10, -4 }, { -13675, 10, -4 }, { -26308, 10, -4 }, { -32919, 10, -4 }, { -43135, 10, -4 }, { -25895, 10, -4 }, { -2956, 10, -4 }, { 54498, 10, -4 }, { -28261, 10, -4 }, { -5034, 10, -4 }, { -11397, 10, -4 }, { -17647, 10, -4 }, { 9453, 10, -4 }, { 136, 10, -3 }, { 4739, 10, -4 }, { -2843, 10, -4 }, { 12426, 10, -4 }, { 26164, 10, -4 }, { 63062, 10, -4 }, { 57495, 10, -4 }, { 337, 10, -2 }, { 47427, 10, -4 }, { 13422, 10, -4 }, { 8825, 10, -4 }, { 21747, 10, -4 }, { -47751, 10, -4 }, { -51151, 10, -4 }, { -26486, 10, -4 }, { 52382, 10, -4 }, { 64125, 10, -4 }, { 46746, 10, -4 }, { -38034, 10, -4 }, { 3144, 10, -4 }, { -19271, 10, -4 }, { -19198, 10, -4 }, { 18133, 10, -4 }, { 3523, 10, -4 } }, y { { 16118, 10, -4 }, { -10165, 10, -4 }, { -45119, 10, -4 }, { -30364, 10, -4 }, { -20317, 10, -4 }, { 27306, 10, -4 }, { -16803, 10, -4 }, { -11249, 10, -4 }, { -912, 10, -4 }, { -10003, 10, -4 }, { -7326, 10, -4 }, { 4617, 10, -4 }, { -4833, 10, -4 }, { -2157, 10, -4 }, { -33566, 10, -4 }, { -40374, 10, -4 }, { -23311, 10, -4 }, { 21912, 10, -4 }, { 19268, 10, -4 }, { -7356, 10, -4 }, { 3451, 10, -4 }, { -15453, 10, -4 }, { 25116, 10, -4 }, { 19788, 10, -4 }, { 19796, 10, -4 }, { 25618, 10, -4 }, { 21465, 10, -4 }, { 22963, 10, -4 }, { 27683, 10, -4 }, { 24207, 10, -4 }, { -17288, 10, -4 }, { -9637, 10, -4 }, { -1294, 10, -3 }, { -8228, 10, -4 }, { 1924, 10, -4 }, { -11, 10, -4 }, { -3871, 10, -4 }, { 884, 10, -4 }, { -39964, 10, -4 }, { -50402, 10, -4 }, { -38465, 10, -4 }, { 2886, 10, -4 }, { 2307, 10, -4 }, { -15646, 10, -4 }, { 24743, 10, -4 }, { 23463, 10, -4 }, { 22782, 10, -4 }, { 1795, 10, -3 }, { 28073, 10, -4 }, { 19056, 10, -4 }, { 23403, 10, -4 }, { 30185, 10, -4 }, { 23951, 10, -4 } }, z { { -4574, 10, -4 }, { -17191, 10, -4 }, { -5011, 10, -4 }, { 7394, 10, -4 }, { -17285, 10, -4 }, { -128, 10, -2 }, { 12271, 10, -4 }, { 7228, 10, -4 }, { -2148, 10, -4 }, { -649, 10, -3 }, { 16259, 10, -4 }, { -7164, 10, -4 }, { -11178, 10, -4 }, { 1157, 10, -3 }, { -81, 10, -3 }, { 11512, 10, -4 }, { -4416, 10, -4 }, { -2219, 10, -4 }, { 3317, 10, -4 }, { -436, 10, -3 }, { -2364, 10, -4 }, { 417, 10, -3 }, { 6366, 10, -4 }, { -8804, 10, -4 }, { 1713, 10, -3 }, { 20249, 10, -4 }, { -16022, 10, -4 }, { 25576, 10, -4 }, { 5, 10, -2 }, { -20709, 10, -4 }, { 23231, 10, -4 }, { 947, 10, -3 }, { -13648, 10, -4 }, { 26973, 10, -4 }, { -314, 10, -4 }, { -16775, 10, -4 }, { -21889, 10, -4 }, { 18707, 10, -4 }, { 22373, 10, -4 }, { 8735, 10, -4 }, { 658, 10, -3 }, { 7551, 10, -4 }, { -9739, 10, -4 }, { 14955, 10, -4 }, { 732, 10, -4 }, { -12491, 10, -4 }, { -1594, 10, -3 }, { 21501, 10, -4 }, { 26984, 10, -4 }, { -23095, 10, -4 }, { 36317, 10, -4 }, { 6539, 10, -4 }, { -3134, 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 "017A494E00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 85054, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45702, 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 { "10454371 7 18268445693099873436", "10871710 139 18411136914025694557", "1100329 8 18340207509201894179", "11513181 2 18202285762398230374", "12156800 1 17550444747910114611", "12788726 201 18272932725935141338", "13122387 1 18266169720033618698", "13615921 28 18056193815666133405", "14081887 123 18130208385872343944", "14117953 113 17903062344627658260", "14251757 5 18341335603731737854", "14790565 3 18408045095649921396", "14840074 17 18115040627014714988", "15297060 5 18201447921789495672", "15406563 42 18128841732254031510", "161222 10 18266485172918530428", "17492 54 18113327609620863637", "19930381 70 14807686157568034985", "20600515 1 18123443198279799176", "20715895 44 16959826435101617869", "20775438 99 16544920726865577703", "20775530 9 17905881831527485583", "20905425 154 17763467617909235063", "238 59 16895369717300457597", "27425 322 17199980789830375296", "3493558 16 17032476047558006220", "35225 105 17842536471322517789", "463206 1 18191594248895504052", "469060 322 17604445075227482939", "484989 97 18047465906094553991", "57527585 103 16810394450958690930", "6287921 2 17694788415144957635" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58483, 10, -2 }, { 777, 10, -2 }, { 509, 10, -2 }, { 194, 10, -2 }, { 822, 10, -2 }, { 371, 10, -2 }, { -39, 10, -2 }, { -248, 10, -2 }, { 138, 10, -2 }, { -146, 10, -2 }, { -29, 10, -2 }, { -48, 10, -2 }, { -101, 10, -2 }, { -196, 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 { 127459, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3176, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 69, 123, 122, 1, 102, 64, 98, 114, 72, 8, 67, 32, 133, 100, 87, 33, 107, 66, 60, 4, 94, 12, 111, 85, 16, 108, 103, 124, 118, 78, 76, 73, 43, 2, 129, 53, 80, 81, 89, 115, 136, 84, 110, 31, 109, 121, 3, 56, 41, 28, 44, 127, 38, 130, 25, 47, 14, 128, 140, 18, 99, 116, 90, 36, 50, 22, 131, 95, 46, 101, 135, 30, 58, 119, 132, 9, 19, 15, 10, 17, 48, 139, 113, 97, 138, 5, 105, 63, 59, 77, 6, 29, 137, 34, 104, 92, 86, 70, 82, 106, 120, 125, 11, 112, 88, 21, 74, 40, 23, 55, 134, 61, 96, 35, 52, 42, 49, 54, 91, 71, 117, 45, 65, 37, 79, 13, 57, 39, 27, 93, 68, 51, 26, 141, 62, 24, 20, 126, 75, 142, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.14", "13 -0.15", "14 -0.15", "15 0.72", "16 0.3", "17 0.2", "19 0.08", "2 -0.02", "20 -0.04", "21 0.46", "22 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.57", "30 0.16", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "4 -0.66", "44 0.15", "48 0.15", "49 0.15", "5 -0.41", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.62", "7 0.44", "8 -0.14", "9 -0.14" } }, { 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 { 8, 10, 0 } }, { 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 { "9", "1 1 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 2 5 17 20 22 rings", "6 18 19 23 25 26 28 rings", "6 6 18 23 27 29 30 rings", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 30, 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 1 } } }