PC-Compounds ::= { { id { id cid 3201893 }, 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 { s, f, o, o, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 22, 31, 24, 9, 12, 7, 11, 12, 9, 16, 39, 8, 9, 35, 10, 13, 15, 17, 19, 20, 14, 18, 36, 22, 37, 38, 21, 40, 23, 41, 42, 43, 44, 45, 21, 46, 24, 47, 25, 48, 49, 27, 28, 29, 26, 26, 50, 51, 30, 52, 32, 53, 33, 54, 31, 55, 56, 34, 57, 34, 58, 59 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 35, parity any, 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 { { 46589, 10, -4 }, { -16437, 10, -4 }, { -2118, 10, -4 }, { 34607, 10, -4 }, { 12921, 10, -4 }, { -1186, 10, -3 }, { 3422, 10, -4 }, { -6263, 10, -4 }, { -3769, 10, -4 }, { -3188, 10, -4 }, { 8793, 10, -4 }, { 26174, 10, -4 }, { -18427, 10, -4 }, { 29415, 10, -4 }, { -1228, 10, -3 }, { -19435, 10, -4 }, { 9767, 10, -4 }, { -27517, 10, -4 }, { -2068, 10, -4 }, { 15716, 10, -4 }, { -24443, 10, -4 }, { 43623, 10, -4 }, { -33167, 10, -4 }, { -6005, 10, -4 }, { 11779, 10, -4 }, { 919, 10, -4 }, { 55294, 10, -4 }, { -43815, 10, -4 }, { -35278, 10, -4 }, { 66824, 10, -4 }, { 63526, 10, -4 }, { -56575, 10, -4 }, { -48038, 10, -4 }, { -58685, 10, -4 }, { 8504, 10, -4 }, { -21498, 10, -4 }, { 22336, 10, -4 }, { 28544, 10, -4 }, { -12579, 10, -4 }, { -10051, 10, -4 }, { -20059, 10, -4 }, { -13938, 10, -4 }, { 11102, 10, -4 }, { 18264, 10, -4 }, { 10121, 10, -4 }, { -37024, 10, -4 }, { -7494, 10, -4 }, { 24139, 10, -4 }, { -3153, 10, -3 }, { 17154, 10, -4 }, { -2153, 10, -4 }, { 55615, 10, -4 }, { -42293, 10, -4 }, { -27084, 10, -4 }, { 77018, 10, -4 }, { 70253, 10, -4 }, { -64863, 10, -4 }, { -49683, 10, -4 }, { -68618, 10, -4 } }, y { { 32096, 10, -4 }, { -28718, 10, -4 }, { 13221, 10, -4 }, { -5702, 10, -4 }, { -5364, 10, -4 }, { 19869, 10, -4 }, { 1144, 10, -4 }, { -8663, 10, -4 }, { 1183, 10, -3 }, { -15229, 10, -4 }, { -17576, 10, -4 }, { -465, 10, -4 }, { -11109, 10, -4 }, { 12588, 10, -4 }, { -24243, 10, -4 }, { 31032, 10, -4 }, { -12766, 10, -4 }, { -20123, 10, -4 }, { -17312, 10, -4 }, { -29491, 10, -4 }, { -26689, 10, -4 }, { 16904, 10, -4 }, { 26916, 10, -4 }, { -28963, 10, -4 }, { -4114, 10, -3 }, { -40877, 10, -4 }, { 10115, 10, -4 }, { 27248, 10, -4 }, { 22755, 10, -4 }, { 17481, 10, -4 }, { 2962, 10, -3 }, { 23422, 10, -4 }, { 18929, 10, -4 }, { 19262, 10, -4 }, { 6573, 10, -4 }, { -6018, 10, -4 }, { 20339, 10, -4 }, { 11014, 10, -4 }, { 17948, 10, -4 }, { -29434, 10, -4 }, { 38563, 10, -4 }, { 35612, 10, -4 }, { -19583, 10, -4 }, { -1441, 10, -3 }, { -2568, 10, -4 }, { -21967, 10, -4 }, { -8274, 10, -4 }, { -29864, 10, -4 }, { -33691, 10, -4 }, { -50422, 10, -4 }, { -49948, 10, -4 }, { 349, 10, -4 }, { 30447, 10, -4 }, { 22461, 10, -4 }, { 14056, 10, -4 }, { 37154, 10, -4 }, { 23673, 10, -4 }, { 1569, 10, -3 }, { 16279, 10, -4 } }, z { { 5363, 10, -4 }, { 31071, 10, -4 }, { 11996, 10, -4 }, { 9959, 10, -4 }, { 434, 10, -4 }, { -8015, 10, -4 }, { -8253, 10, -4 }, { -14447, 10, -4 }, { -107, 10, -4 }, { -26365, 10, -4 }, { 7338, 10, -4 }, { 263, 10, -3 }, { -8074, 10, -4 }, { -4609, 10, -4 }, { -31906, 10, -4 }, { -2829, 10, -4 }, { -33378, 10, -4 }, { -13615, 10, -4 }, { 16086, 10, -4 }, { 517, 10, -3 }, { -2553, 10, -3 }, { -196, 10, -3 }, { 1631, 10, -4 }, { 22669, 10, -4 }, { 11752, 10, -4 }, { 20502, 10, -4 }, { -469, 10, -3 }, { -7374, 10, -4 }, { 14776, 10, -4 }, { -715, 10, -4 }, { 49, 10, -2 }, { -3234, 10, -4 }, { 18916, 10, -4 }, { 9909, 10, -4 }, { -16257, 10, -4 }, { 998, 10, -4 }, { -1528, 10, -4 }, { -15416, 10, -4 }, { -17965, 10, -4 }, { -4119, 10, -3 }, { -10766, 10, -4 }, { 5479, 10, -4 }, { -41853, 10, -4 }, { -26677, 10, -4 }, { -37342, 10, -4 }, { -8698, 10, -4 }, { 18491, 10, -4 }, { -1688, 10, -4 }, { -29854, 10, -4 }, { 10047, 10, -4 }, { 25621, 10, -4 }, { -9353, 10, -4 }, { -17648, 10, -4 }, { 21905, 10, -4 }, { -1923, 10, -4 }, { 8749, 10, -4 }, { -10248, 10, -4 }, { 2915, 10, -3 }, { 13133, 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 "0030DB6500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1120911, 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 { 35523, 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 { "10074138 170 17969779868498370696", "11115154 58 17553463075291359063", "11421498 54 18196633285343137199", "11443803 9 18059840762707667056", "11578080 2 17345780536766195837", "11582403 64 18270974469972417275", "12058002 1 18116442607814912934", "12293681 4 18050003599440517479", "12788726 201 18125140874377126606", "13583140 156 17537713296819446733", "13636023 51 17901097521844834357", "13726171 33 18059582356675731985", "14713325 29 18059857332627997287", "14955137 171 17684078085907551530", "15064986 266 18265339594141781156", "15131766 46 16083366490997604340", "15274700 242 18263341699386793032", "15361156 5 18340781442009788356", "15629462 23 18124870424165480790", "16114785 44 18197217168560087554", "19304152 47 17967810518192191348", "19319366 153 18337946797093758216", "21756936 100 18336264643525468848", "23419403 2 17336806279747461046", "23559900 14 17465655694181398561", "23845131 108 18259983764594116920", "25222932 49 18334867087464499595", "3552219 110 16448433020103720576", "469060 322 17749660879086312029", "563151 248 18341890741408614886", "563151 40 18412547630325186734", "59755656 520 18114180856862311968", "6669772 16 18337680706816443598", "7288768 16 18040432204654656442" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67458, 10, -2 }, { 1128, 10, -2 }, { 558, 10, -2 }, { 277, 10, -2 }, { 927, 10, -2 }, { 221, 10, -2 }, { 92, 10, -2 }, { -1779, 10, -2 }, { -158, 10, -2 }, { -146, 10, -2 }, { -196, 10, -2 }, { -196, 10, -2 }, { 372, 10, -2 }, { -147, 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 { 145223, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3734, 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, 11, 224, 149, 139, 223, 75, 63, 220, 248, 157, 241, 32, 236, 182, 91, 47, 238, 271, 176, 156, 217, 44, 40, 16, 187, 113, 80, 112, 108, 9, 203, 17, 185, 261, 144, 27, 254, 195, 51, 232, 158, 174, 145, 214, 69, 56, 247, 192, 244, 259, 24, 20, 175, 147, 130, 166, 48, 46, 116, 171, 183, 74, 99, 29, 41, 55, 14, 58, 114, 153, 136, 70, 28, 109, 211, 135, 213, 181, 4, 61, 201, 163, 19, 83, 72, 197, 125, 87, 78, 134, 222, 37, 210, 219, 59, 251, 255, 2, 165, 189, 206, 194, 105, 132, 257, 150, 131, 65, 101, 54, 169, 107, 218, 268, 23, 5, 129, 117, 159, 38, 233, 170, 200, 128, 226, 50, 275, 103, 263, 122, 208, 209, 143, 71, 141, 60, 88, 265, 52, 160, 172, 264, 282, 231, 279, 258, 260, 3, 230, 146, 68, 22, 6, 198, 96, 207, 235, 26, 142, 245, 25, 110, 127, 162, 249, 124, 216, 246, 85, 212, 104, 184, 199, 34, 7, 256, 168, 45, 13, 204, 98, 82, 18, 120, 193, 272, 119, 250, 126, 90, 137, 97, 221, 270, 178, 266, 39, 252, 84, 227, 10, 180, 115, 21, 81, 188, 49, 86, 76, 140, 234, 79, 15, 167, 33, 177, 278, 190, 242, 73, 138, 35, 273, 240, 237, 161, 106, 12, 173, 53, 43, 62, 267, 148, 228, 8, 281, 202, 243, 225, 179, 262, 57, 152, 205, 36, 89, 94, 30, 239, 229, 64, 274, 269, 102, 93, 277, 151, 123, 42, 280, 191, 111, 66, 276, 133, 253, 196, 155, 31, 164, 121, 77, 92, 215, 67, 154, 118, 186, 100, 95 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.08", "10 -0.14", "11 0.12", "12 0.57", "13 -0.15", "14 0.24", "15 -0.15", "16 0.44", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.14", "24 0.19", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.11", "32 -0.15", "33 -0.15", "34 -0.15", "36 0.15", "39 0.37", "4 -0.57", "40 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "7 0.5", "8 -0.14", "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 { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 1 22 27 30 31 rings", "6 11 19 20 24 25 26 rings", "6 23 28 29 32 33 34 rings", "6 8 10 13 15 18 21 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }