PC-Compounds ::= { { id { id cid 182210 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 24, 24, 24, 25, 25, 25 }, aid2 { 8, 9, 18, 24, 19, 25, 22, 42, 23, 43, 7, 8, 10, 26, 9, 11, 27, 28, 29, 30, 31, 12, 32, 33, 13, 34, 35, 14, 16, 15, 17, 18, 36, 19, 37, 20, 38, 21, 39, 22, 23, 22, 40, 23, 41, 44, 45, 46, 47, 48, 49 }, order { 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, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 10, below 26, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 11, below 27, 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 }, conformers { { x { { -2, 10, -4 }, { -49751, 10, -4 }, { 49751, 10, -4 }, { -68432, 10, -4 }, { 68432, 10, -4 }, { -7581, 10, -4 }, { 758, 10, -3 }, { -10124, 10, -4 }, { 10124, 10, -4 }, { -13258, 10, -4 }, { 13258, 10, -4 }, { -27986, 10, -4 }, { 27986, 10, -4 }, { -32086, 10, -4 }, { 32087, 10, -4 }, { -37207, 10, -4 }, { 37207, 10, -4 }, { -45718, 10, -4 }, { 45717, 10, -4 }, { -50838, 10, -4 }, { 50838, 10, -4 }, { -55093, 10, -4 }, { 55093, 10, -4 }, { -39536, 10, -4 }, { 39536, 10, -4 }, { -11799, 10, -4 }, { 11799, 10, -4 }, { -19971, 10, -4 }, { -9142, 10, -4 }, { 19969, 10, -4 }, { 9149, 10, -4 }, { -11483, 10, -4 }, { -8086, 10, -4 }, { 11483, 10, -4 }, { 8086, 10, -4 }, { -24331, 10, -4 }, { 24332, 10, -4 }, { -34004, 10, -4 }, { 34002, 10, -4 }, { -58091, 10, -4 }, { 58034, 10, -4 }, { -69555, 10, -4 }, { 73396, 10, -4 }, { -44533, 10, -4 }, { -33374, 10, -4 }, { -33547, 10, -4 }, { 33548, 10, -4 }, { 44534, 10, -4 }, { 33374, 10, -4 } }, y { { 3587, 10, -3 }, { -19957, 10, -4 }, { -19957, 10, -4 }, { -5335, 10, -4 }, { -5334, 10, -4 }, { 13412, 10, -4 }, { 13412, 10, -4 }, { 2748, 10, -3 }, { 27482, 10, -4 }, { 259, 10, -3 }, { 259, 10, -3 }, { 444, 10, -4 }, { 444, 10, -4 }, { -8846, 10, -4 }, { -8847, 10, -4 }, { 7801, 10, -4 }, { 7802, 10, -4 }, { -10825, 10, -4 }, { -10825, 10, -4 }, { 5823, 10, -4 }, { 5824, 10, -4 }, { -349, 10, -3 }, { -3491, 10, -4 }, { -27033, 10, -4 }, { -27033, 10, -4 }, { 12575, 10, -4 }, { 12574, 10, -4 }, { 31293, 10, -4 }, { 28182, 10, -4 }, { 31296, 10, -4 }, { 28182, 10, -4 }, { 491, 10, -3 }, { -6939, 10, -4 }, { 4911, 10, -4 }, { -694, 10, -3 }, { -1421, 10, -3 }, { -14211, 10, -4 }, { 15068, 10, -4 }, { 15069, 10, -4 }, { 11567, 10, -4 }, { 11604, 10, -4 }, { -12126, 10, -4 }, { 587, 10, -4 }, { -33858, 10, -4 }, { -20294, 10, -4 }, { -33224, 10, -4 }, { -33224, 10, -4 }, { -33858, 10, -4 }, { -20294, 10, -4 } }, z { { -3, 10, -4 }, { -13687, 10, -4 }, { 13687, 10, -4 }, { 8, 10, -2 }, { -799, 10, -4 }, { 592, 10, -4 }, { -59, 10, -3 }, { 5775, 10, -4 }, { -5773, 10, -4 }, { 9604, 10, -4 }, { -9605, 10, -4 }, { 7232, 10, -4 }, { -7232, 10, -4 }, { -2217, 10, -4 }, { 2216, 10, -4 }, { 14528, 10, -4 }, { -14527, 10, -4 }, { -4417, 10, -4 }, { 4417, 10, -4 }, { 12327, 10, -4 }, { -12327, 10, -4 }, { 2855, 10, -4 }, { -2854, 10, -4 }, { -20687, 10, -4 }, { 20686, 10, -4 }, { -9532, 10, -4 }, { 9533, 10, -4 }, { 2916, 10, -4 }, { 16663, 10, -4 }, { -2909, 10, -4 }, { -16662, 10, -4 }, { 20188, 10, -4 }, { 7931, 10, -4 }, { -20189, 10, -4 }, { -7932, 10, -4 }, { -7573, 10, -4 }, { 7572, 10, -4 }, { 21939, 10, -4 }, { -21937, 10, -4 }, { 18026, 10, -4 }, { -18063, 10, -4 }, { -6078, 10, -4 }, { -6707, 10, -4 }, { -2764, 10, -3 }, { -26736, 10, -4 }, { -1392, 10, -3 }, { 13918, 10, -4 }, { 27639, 10, -4 }, { 26735, 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 "0002C7C200000030" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 875851, 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 { 40597, 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 { "10 15 15985380089109108906", "10447042 23 18113901555022904430", "10622 236 17825089429667134626", "11045977 3 15769773563240192419", "11069576 57 18040715832148953934", "11265709 11 18410859853896075569", "12236239 1 18410300206761435659", "12516196 113 18409731767971925888", "12596602 18 17846498158220887314", "12788726 201 18339369552086672824", "13004483 165 18410289181628249364", "13533116 47 18186524276657560178", "13692114 37 17476079021510943113", "14251757 17 15791721975693895999", "14394314 77 18410014308206320113", "14840074 17 18412548690908217998", "15183329 4 15574709183881622252", "15537594 2 18408888433831819555", "15728490 51 18272931665874778012", "17492 89 18046064853138739498", "17857418 61 18410856563934756881", "18222031 100 18272661155332733380", "200 152 18113623365453673012", "20028762 73 18272374174619731222", "20511986 3 18410849962570139841", "20626108 58 18130503149467201645", "20645477 70 17022908930506752306", "21315763 178 18335704927312974346", "21458453 9 15625644141642743586", "21756936 100 11241972607195751233", "22061861 79 16732985318695143139", "23402539 116 18411704270235935228", "23522609 53 18122378797667958308", "23559900 14 17560234855711119001", "23622692 118 18115869599469530850", "25147074 1 18266481891115785216", "3004659 81 18410020939561543364", "312425 54 16773250504098927775", "314194 84 18261397758085628642", "3383291 50 17417812898811218391", "339767 52 18131354124407219703", "3411729 13 17702376450538365288", "345986 75 18189041024034032208", "351380 3 18410578383198176610", "3729539 64 17603862278652537955", "397830 11 15697703926103611851", "4098825 35 17313099718753059141", "439807 62 18115596001590318843", "46194498 28 15502672545089274366", "463206 1 18334293201359187667", "5104073 3 17773888678329160235", "559249 180 18343588439212471795", "67856867 119 17987237922703822665" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 158, 10, -1 }, { 292, 10, -2 }, { 156, 10, -2 }, { 0, 10, 0 }, { 98, 10, -2 }, { 0, 10, 0 }, { -931, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -101, 10, -2 }, { -381, 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 { 1037586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2715, 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 { 48, 8, 293, 62, 154, 242, 253, 28, 182, 114, 276, 274, 15, 209, 98, 244, 27, 201, 95, 186, 38, 170, 5, 226, 192, 199, 88, 229, 177, 225, 129, 87, 281, 13, 4, 308, 113, 231, 228, 26, 10, 243, 84, 168, 221, 110, 36, 79, 77, 208, 224, 250, 1, 203, 101, 6, 303, 262, 54, 135, 76, 3, 188, 272, 196, 264, 45, 295, 130, 18, 16, 267, 176, 9, 97, 200, 265, 69, 269, 180, 211, 245, 277, 80, 185, 144, 94, 141, 75, 156, 99, 39, 215, 67, 223, 93, 132, 189, 137, 161, 212, 139, 83, 289, 294, 82, 120, 81, 260, 304, 246, 160, 31, 162, 163, 279, 153, 29, 30, 65, 257, 169, 273, 187, 128, 70, 222, 92, 57, 210, 64, 238, 131, 52, 136, 259, 118, 202, 217, 278, 230, 173, 109, 297, 152, 124, 233, 282, 158, 227, 254, 25, 2, 19, 140, 115, 71, 37, 232, 252, 103, 248, 198, 119, 197, 305, 125, 7, 68, 287, 24, 207, 286, 306, 261, 149, 219, 237, 298, 20, 53, 165, 175, 86, 266, 218, 63, 21, 73, 12, 47, 105, 263, 206, 191, 283, 307, 17, 181, 220, 123, 55, 117, 126, 249, 296, 142, 285, 11, 268, 111, 85, 151, 150, 280, 108, 49, 301, 179, 50, 44, 284, 271, 32, 41, 51, 184, 121, 127, 258, 195, 42, 116, 292, 138, 112, 134, 194, 43, 214, 145, 235, 236, 291, 60, 147, 288, 23, 270, 14, 241, 46, 155, 183, 159, 300, 59, 66, 193, 106, 122, 91, 146, 104, 205, 61, 239, 240, 56, 74, 178, 174, 22, 255, 204, 164, 216, 166, 234, 171, 148, 157, 213, 107, 58, 256, 72, 190, 35, 302, 34, 90, 100, 143, 89, 251, 102, 96, 40, 172, 167, 275, 33, 78, 247, 133, 290, 299 } } } } }, 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 -0.56", "10 0.14", "11 0.14", "12 -0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.28", "25 0.28", "3 -0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "42 0.45", "43 0.45", "5 -0.53", "8 0.28", "9 0.28" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 1 6 7 8 9 rings", "6 12 14 16 18 20 22 rings", "6 13 15 17 19 21 23 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }