PC-Compound ::= { id { id cid 6315761 }, 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 }, element { o, o, o, o, o, o, 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 }, charge { { aid 5, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 9, 10, 15, 23, 11, 23, 7, 7, 20, 9, 11, 12, 13, 11, 14, 17, 32, 15, 33, 16, 34, 17, 18, 19, 35, 20, 36, 21, 37, 22, 22, 38, 39, 25, 26, 27, 28, 26, 40, 41, 29, 42, 30, 43, 31, 44, 31, 45, 46 }, order { single, single, single, single, double, double, single, double, single, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 1, lbottom 11, right 14, rtop 16, rbottom 34, parity same, type planar }, planar { left 25, ltop 23, lbottom 40, right 26, rtop 41, rbottom 24, parity opposite, type planar } }, 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 }, conformers { { x { { -21665, 10, -4 }, { 26299, 10, -4 }, { -30192, 10, -4 }, { 28366, 10, -4 }, { -6611, 10, -3 }, { -5631, 10, -3 }, { -60473, 10, -4 }, { -1081, 10, -3 }, { -959, 10, -3 }, { -31241, 10, -4 }, { -24978, 10, -4 }, { 62, 10, -4 }, { 2717, 10, -4 }, { -44337, 10, -4 }, { 13915, 10, -4 }, { -50921, 10, -4 }, { 12598, 10, -4 }, { -52516, 10, -4 }, { -55376, 10, -4 }, { -5875, 10, -3 }, { -61608, 10, -4 }, { -63296, 10, -4 }, { 32781, 10, -4 }, { 67642, 10, -4 }, { 46023, 10, -4 }, { 54227, 10, -4 }, { 70864, 10, -4 }, { 76776, 10, -4 }, { 83562, 10, -4 }, { 89475, 10, -4 }, { 92866, 10, -4 }, { -978, 10, -4 }, { 3682, 10, -4 }, { -51169, 10, -4 }, { 21442, 10, -4 }, { -48893, 10, -4 }, { -54121, 10, -4 }, { -65147, 10, -4 }, { -68197, 10, -4 }, { 48577, 10, -4 }, { 51179, 10, -4 }, { 6388, 10, -3 }, { 74289, 10, -4 }, { 86193, 10, -4 }, { 96723, 10, -4 }, { 10275, 10, -3 } }, y { { 762, 10, -3 }, { 12491, 10, -4 }, { 38727, 10, -4 }, { 3272, 10, -4 }, { -42025, 10, -4 }, { -30606, 10, -4 }, { -31627, 10, -4 }, { 26717, 10, -4 }, { 14052, 10, -4 }, { 16409, 10, -4 }, { 28963, 10, -4 }, { 34863, 10, -4 }, { 8996, 10, -4 }, { 13908, 10, -4 }, { 17063, 10, -4 }, { 1566, 10, -4 }, { 29865, 10, -4 }, { -9013, 10, -4 }, { 818, 10, -4 }, { -20681, 10, -4 }, { -10847, 10, -4 }, { -21596, 10, -4 }, { 5478, 10, -4 }, { -10501, 10, -4 }, { 1126, 10, -4 }, { -5731, 10, -4 }, { -11726, 10, -4 }, { -13672, 10, -4 }, { -16244, 10, -4 }, { -18189, 10, -4 }, { -19476, 10, -4 }, { 44697, 10, -4 }, { -853, 10, -4 }, { 21358, 10, -4 }, { 3597, 10, -3 }, { -8059, 10, -4 }, { 9128, 10, -4 }, { -11557, 10, -4 }, { -30524, 10, -4 }, { 3966, 10, -4 }, { -8042, 10, -4 }, { -9536, 10, -4 }, { -1271, 10, -3 }, { -17296, 10, -4 }, { -20705, 10, -4 }, { -23005, 10, -4 } }, z { { -4298, 10, -4 }, { -7552, 10, -4 }, { 10313, 10, -4 }, { 13847, 10, -4 }, { 5377, 10, -4 }, { 2136, 10, -3 }, { 9567, 10, -4 }, { 2854, 10, -4 }, { -2833, 10, -4 }, { 626, 10, -4 }, { 543, 10, -3 }, { 5205, 10, -4 }, { -6431, 10, -4 }, { 999, 10, -4 }, { -4154, 10, -4 }, { -3676, 10, -4 }, { 1606, 10, -4 }, { 5116, 10, -4 }, { -16768, 10, -4 }, { 688, 10, -4 }, { -21195, 10, -4 }, { -12468, 10, -4 }, { 2676, 10, -4 }, { 1941, 10, -4 }, { -2351, 10, -4 }, { 5734, 10, -4 }, { -1148, 10, -3 }, { 11865, 10, -4 }, { -15072, 10, -4 }, { 8271, 10, -4 }, { -5198, 10, -4 }, { 9631, 10, -4 }, { -10864, 10, -4 }, { 5017, 10, -4 }, { 3281, 10, -4 }, { 15327, 10, -4 }, { -23658, 10, -4 }, { -3144, 10, -3 }, { -16267, 10, -4 }, { -1249, 10, -3 }, { 15917, 10, -4 }, { -19493, 10, -4 }, { 22401, 10, -4 }, { -25557, 10, -4 }, { 15959, 10, -4 }, { -7995, 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 "00605EF100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1055124, 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 { 50935, 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 { "11135609 99 18409728495697411606", "11181472 205 10087636019388924714", "11273773 46 18335415803928294695", "11475781 23 11530768068579736008", "11497681 19 18334860541512841332", "117089 54 18411987978611827819", "12013929 29 11171839090109254247", "12061779 8 12830585387282680415", "12106331 60 18341320124321404646", "12539747 164 18336831879382101905", "13782708 43 18060415798994296128", "14178184 131 18201434830514010542", "14202775 3 18128538173242488254", "14344974 204 17917705833591453758", "14671636 106 18413669115717799134", "15347591 1 18337392755473175557", "15448158 91 18272650177453983799", "15467298 65 18117270351103194650", "15510800 12 18413112774891384711", "15803439 3 14634867573829174536", "16067689 68 17703243866365155043", "16991971 28 18410573990221807316", "16992779 147 15409176704336609114", "17686467 74 18411975872117210088", "18603816 31 18114192925815327561", "19303781 99 18339917216346368535", "19841028 212 18335137618268772336", "20105231 36 16988561261809263942", "21424621 283 9799688212586818916", "21585482 111 10519717686828341530", "21756936 100 11167931477133594901", "23389318 12 18113059334028037916", "23522609 53 18046658649922444308", "23559900 14 18189888898372177933", "23569943 247 18126283280867726495", "25025965 108 18058996355163945455", "2747138 104 18201434758321491912", "3383291 50 18412539925181166830", "3627633 1 18268989796067509984", "3711267 37 12391501010999572634", "392239 28 16056598798503066905", "397830 11 17774705521085130560", "406291 66 18411135869974653926", "42767 24 18272654532319096502", "437795 150 17603594057676306243", "437795 163 18334295345281039186", "4461854 278 17775568663140322014", "44802255 64 12179852692683645985", "45377200 153 18131073715342787990", "4756326 101 14763524626232631195", "484989 97 18041284377695468370", "5718773 13 18412542132619458756", "57303763 176 18272651226861028285", "57676310 184 17462582911649256131", "5937810 71 13623524607101186567", "6201320 82 9078572441784153443", "636775 8 18411990135671594606", "6691757 9 18058170515011029121", "9896288 288 18129946650576102433", "9953998 17 17489307434819447825", "999808 66 18060417993527321270" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59777, 10, -2 }, { 2787, 10, -2 }, { 444, 10, -2 }, { 141, 10, -2 }, { 4873, 10, -2 }, { 29, 10, -2 }, { -13, 10, -2 }, { -3459, 10, -2 }, { -226, 10, -2 }, { -805, 10, -2 }, { 161, 10, -2 }, { -98, 10, -2 }, { -95, 10, -2 }, { 101, 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 { 1326243, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3177, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 169, 276, 65, 105, 119, 78, 118, 69, 19, 282, 218, 163, 236, 117, 83, 48, 293, 184, 194, 299, 84, 284, 288, 150, 110, 228, 131, 300, 278, 158, 301, 203, 212, 242, 109, 179, 240, 233, 114, 149, 292, 156, 283, 72, 47, 166, 185, 210, 269, 147, 80, 76, 197, 245, 261, 88, 151, 27, 140, 267, 302, 205, 177, 181, 287, 66, 49, 107, 157, 303, 70, 174, 129, 265, 162, 268, 132, 272, 7, 305, 123, 195, 73, 130, 243, 40, 241, 226, 143, 296, 249, 255, 139, 93, 115, 100, 155, 291, 138, 142, 209, 258, 82, 46, 152, 280, 187, 77, 112, 81, 59, 126, 178, 190, 266, 41, 223, 71, 227, 193, 260, 136, 85, 164, 91, 175, 277, 275, 199, 31, 106, 75, 208, 216, 4, 202, 270, 39, 74, 231, 248, 56, 232, 101, 28, 134, 25, 225, 38, 50, 42, 86, 290, 188, 254, 60, 297, 244, 89, 238, 146, 196, 239, 21, 53, 159, 45, 207, 274, 165, 189, 271, 224, 172, 180, 257, 251, 32, 206, 15, 167, 113, 215, 173, 26, 204, 62, 44, 279, 264, 182, 235, 262, 294, 92, 128, 137, 98, 214, 103, 170, 108, 201, 285, 52, 237, 67, 154, 295, 192, 176, 219, 200, 11, 14, 141, 87, 99, 8, 68, 306, 17, 54, 5, 12, 286, 125, 57, 186, 30, 104, 144, 273, 198, 250, 22, 263, 127, 36, 13, 120, 220, 63, 9, 289, 95, 61, 133, 298, 230, 246, 124, 252, 213, 116, 29, 234, 122, 217, 160, 3, 222, 23, 191, 2, 6, 307, 304, 94, 64, 229, 96, 37, 102, 161, 97, 253, 256, 79, 148, 58, 33, 51, 281, 259, 55, 171, 111, 168, 34, 145, 247, 35, 16, 90, 153, 10, 121, 20, 183, 211, 43, 18, 135, 221, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "46", "1 -0.16", "10 0.09", "11 0.47", "12 -0.15", "13 -0.15", "14 -0.18", "15 0.08", "16 0.03", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.23", "20 0.13", "21 -0.15", "22 -0.15", "23 0.71", "24 0.03", "25 -0.14", "26 -0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.52", "6 -0.52", "7 0.91", "8 0.09", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "5 1 8 9 10 11 rings", "6 16 18 19 20 21 22 rings", "6 24 27 28 29 30 31 rings", "6 8 9 12 13 15 17 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }