PC-Compounds ::= { { id { id cid 54693352 }, 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 }, element { s, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 14, 14, 14, 15, 16, 16, 16, 17, 17, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 9, 13, 13, 16, 11, 36, 18, 19, 10, 18, 24, 10, 13, 12, 19, 29, 10, 11, 17, 15, 20, 15, 21, 23, 25, 19, 26, 27, 18, 28, 22, 30, 22, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -27261, 10, -4 }, { -9088, 10, -4 }, { -43667, 10, -4 }, { -25179, 10, -4 }, { 1736, 10, -3 }, { -18569, 10, -4 }, { -12728, 10, -4 }, { 18693, 10, -4 }, { -27989, 10, -4 }, { -19639, 10, -4 }, { -35716, 10, -4 }, { 25982, 10, -4 }, { -15974, 10, -4 }, { 35957, 10, -4 }, { 28774, 10, -4 }, { 7289, 10, -4 }, { -34751, 10, -4 }, { -25788, 10, -4 }, { 1507, 10, -3 }, { 30374, 10, -4 }, { 40349, 10, -4 }, { 3756, 10, -3 }, { 38941, 10, -4 }, { -12347, 10, -4 }, { 25332, 10, -4 }, { 6098, 10, -4 }, { 12733, 10, -4 }, { -40382, 10, -4 }, { 15896, 10, -4 }, { 28616, 10, -4 }, { 45938, 10, -4 }, { 40983, 10, -4 }, { 3067, 10, -3 }, { 40443, 10, -4 }, { 4811, 10, -3 }, { -48285, 10, -4 } }, y { { -17862, 10, -4 }, { -36846, 10, -4 }, { 5823, 10, -4 }, { 34877, 10, -4 }, { -29191, 10, -4 }, { 12763, 10, -4 }, { -10757, 10, -4 }, { -1236, 10, -3 }, { -1573, 10, -4 }, { 248, 10, -4 }, { 8838, 10, -4 }, { -2141, 10, -4 }, { -20968, 10, -4 }, { 19864, 10, -4 }, { 9799, 10, -4 }, { -32985, 10, -4 }, { 21011, 10, -4 }, { 23581, 10, -4 }, { -24766, 10, -4 }, { -4018, 10, -4 }, { 17987, 10, -4 }, { 6046, 10, -4 }, { 32629, 10, -4 }, { 13819, 10, -4 }, { 11285, 10, -4 }, { -27903, 10, -4 }, { -4231, 10, -3 }, { 29471, 10, -4 }, { -10151, 10, -4 }, { -12966, 10, -4 }, { 25758, 10, -4 }, { 4598, 10, -4 }, { 39677, 10, -4 }, { 30909, 10, -4 }, { 37251, 10, -4 }, { 13957, 10, -4 } }, z { { -9505, 10, -4 }, { 5775, 10, -4 }, { -20919, 10, -4 }, { 1209, 10, -3 }, { -8525, 10, -4 }, { 12151, 10, -4 }, { 10768, 10, -4 }, { 7809, 10, -4 }, { -4503, 10, -4 }, { 6327, 10, -4 }, { -10149, 10, -4 }, { 1264, 10, -4 }, { 312, 10, -3 }, { 1456, 10, -4 }, { 7913, 10, -4 }, { 12757, 10, -4 }, { -4572, 10, -4 }, { 7264, 10, -4 }, { 2704, 10, -4 }, { -11842, 10, -4 }, { -1165, 10, -3 }, { -18299, 10, -4 }, { 8564, 10, -4 }, { 20097, 10, -4 }, { 18124, 10, -4 }, { 22367, 10, -4 }, { 14536, 10, -4 }, { -8368, 10, -4 }, { 17339, 10, -4 }, { -17641, 10, -4 }, { -16798, 10, -4 }, { -28505, 10, -4 }, { 7257, 10, -4 }, { 19277, 10, -4 }, { 4749, 10, -4 }, { -23601, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03428DE800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 523707, 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 { 45754, 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 { "10498660 4 18339921631445959124", "10670039 82 17614863124723067604", "11370993 70 18336536209500957012", "11640471 11 17531794878956236010", "12173636 292 18409172125290814063", "12363563 72 11455891330274064806", "12788726 201 18191582162947015547", "13402501 40 17695345176277456400", "13965767 371 17750214989964934220", "14123250 116 18341619183173806289", "14468879 13 17821445742732305729", "14790565 3 18270680836903504449", "151778 21 18048054985631608105", "15961568 22 16896526988076301948", "17980427 23 18052788426550391586", "20291156 8 10375872987049306790", "20465049 17 17837522681003763339", "20567600 299 17614544952722522029", "21095088 737 18341610485664519965", "21860390 5 17836077866980482007", "22749437 52 18334853930961592644", "22907989 373 17975149934595667182", "235170 7 17202771526170851316", "23558518 356 18268709399163669627", "238 59 18343582910751162118", "469060 322 17607261027844181667", "474 4 18118122472608432003", "5048184 11 18335990795835740804", "5252454 2 18261410922223791644", "526903 126 18339359768282696699", "5895379 119 17985822627820902130", "6328613 192 18187929526102306212", "84936 182 18339077082088298306", "9981440 41 18263067967872640226" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44848, 10, -2 }, { 833, 10, -2 }, { 469, 10, -2 }, { 153, 10, -2 }, { 384, 10, -2 }, { 141, 10, -2 }, { 44, 10, -2 }, { -703, 10, -2 }, { 304, 10, -2 }, { -101, 10, -2 }, { -174, 10, -2 }, { -2, 10, -2 }, { -31, 10, -2 }, { 25, 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 { 94473, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2536, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 211, 80, 82, 8, 216, 214, 174, 149, 175, 35, 114, 135, 132, 44, 265, 32, 101, 63, 113, 91, 193, 275, 185, 219, 58, 81, 272, 278, 201, 96, 28, 186, 55, 14, 241, 206, 257, 168, 93, 207, 179, 208, 159, 139, 116, 31, 34, 137, 277, 126, 100, 52, 121, 153, 48, 280, 204, 84, 138, 19, 4, 9, 102, 92, 169, 158, 41, 162, 235, 46, 23, 106, 38, 134, 26, 21, 239, 70, 5, 273, 79, 187, 184, 251, 117, 243, 271, 85, 266, 71, 161, 255, 123, 217, 65, 229, 183, 72, 244, 180, 226, 253, 188, 73, 89, 86, 146, 170, 197, 154, 119, 222, 234, 105, 95, 140, 22, 245, 163, 20, 133, 40, 200, 205, 215, 264, 165, 24, 246, 160, 56, 151, 267, 66, 209, 282, 269, 60, 131, 98, 109, 25, 252, 262, 2, 191, 124, 68, 42, 279, 250, 3, 171, 130, 276, 51, 142, 173, 248, 33, 145, 97, 90, 274, 228, 45, 196, 59, 284, 27, 103, 53, 195, 15, 263, 61, 225, 87, 150, 141, 198, 152, 111, 29, 203, 249, 94, 231, 268, 192, 155, 286, 233, 108, 11, 12, 283, 236, 74, 30, 143, 50, 69, 182, 194, 210, 270, 240, 7, 157, 18, 107, 125, 118, 78, 189, 49, 176, 148, 47, 238, 144, 37, 64, 36, 230, 17, 16, 110, 202, 112, 224, 115, 181, 6, 147, 39, 172, 10, 75, 164, 281, 127, 99, 212, 256, 261, 199, 166, 190, 13, 128, 129, 254, 259, 156, 57, 54, 178, 177, 285, 77, 76, 227, 104, 232, 242, 136, 258, 223, 88, 167, 213, 247, 220, 62, 120, 122, 218, 83, 221, 43, 67, 237, 260 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.29", "11 0.12", "12 0.12", "13 0.43", "14 -0.14", "15 -0.15", "16 0.29", "17 -0.14", "18 0.62", "19 0.57", "2 -0.29", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.14", "24 0.37", "25 0.15", "28 0.15", "29 0.37", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "36 0.45", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.57", "8 -0.55", "9 -0.01" } }, { 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 { 5, 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 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "5 1 7 9 10 13 rings", "6 12 14 15 20 21 22 rings", "6 6 9 10 11 17 18 rings" } } }, count { heavy-atom 23, 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 27 } } }