PC-Compounds ::= { { id { id cid 6421522 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 6, 8, 7, 11, 25, 10, 11, 5, 6, 17, 18, 7, 19, 20, 21, 22, 10, 9, 23, 24, 12, 13, 26, 27, 14, 28, 15, 29, 16, 30, 16, 31, 32 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -8882, 10, -4 }, { 4939, 10, -3 }, { 55494, 10, -4 }, { 15014, 10, -4 }, { 28176, 10, -4 }, { 2995, 10, -4 }, { 40076, 10, -4 }, { -20497, 10, -4 }, { -32655, 10, -4 }, { 43762, 10, -4 }, { 58611, 10, -4 }, { -38069, 10, -4 }, { -38609, 10, -4 }, { -49438, 10, -4 }, { -49978, 10, -4 }, { -55391, 10, -4 }, { 14244, 10, -4 }, { 14658, 10, -4 }, { 28616, 10, -4 }, { 28686, 10, -4 }, { 306, 10, -3 }, { 3334, 10, -4 }, { -20283, 10, -4 }, { -20671, 10, -4 }, { 49632, 10, -4 }, { 38801, 10, -4 }, { 67293, 10, -4 }, { -3351, 10, -3 }, { -34475, 10, -4 }, { -5365, 10, -3 }, { -54612, 10, -4 }, { -6424, 10, -3 } }, y { { -4704, 10, -4 }, { -4932, 10, -4 }, { 14442, 10, -4 }, { -3125, 10, -4 }, { -10552, 10, -4 }, { -12205, 10, -4 }, { -1669, 10, -4 }, { -12727, 10, -4 }, { -4412, 10, -4 }, { 10111, 10, -4 }, { 5161, 10, -4 }, { -3437, 10, -4 }, { 2392, 10, -4 }, { 4341, 10, -4 }, { 10171, 10, -4 }, { 11145, 10, -4 }, { 5556, 10, -4 }, { 966, 10, -4 }, { -19402, 10, -4 }, { -14128, 10, -4 }, { -16113, 10, -4 }, { -20631, 10, -4 }, { -21173, 10, -4 }, { -16907, 10, -4 }, { -13147, 10, -4 }, { 15858, 10, -4 }, { 5139, 10, -4 }, { -8672, 10, -4 }, { 1732, 10, -4 }, { 5106, 10, -4 }, { 15475, 10, -4 }, { 17204, 10, -4 } }, z { { -1593, 10, -4 }, { 7935, 10, -4 }, { -1042, 10, -4 }, { -1535, 10, -4 }, { -3842, 10, -4 }, { -3731, 10, -4 }, { -1226, 10, -4 }, { -3324, 10, -4 }, { -976, 10, -4 }, { -6696, 10, -4 }, { 7729, 10, -4 }, { 11842, 10, -4 }, { -11598, 10, -4 }, { 14039, 10, -4 }, { -94, 10, -2 }, { 3418, 10, -4 }, { -8209, 10, -4 }, { 8647, 10, -4 }, { 2629, 10, -4 }, { -142, 10, -2 }, { -13974, 10, -4 }, { 3275, 10, -4 }, { 368, 10, -3 }, { -13469, 10, -4 }, { 13837, 10, -4 }, { -1438, 10, -3 }, { 14164, 10, -4 }, { 20204, 10, -4 }, { -21627, 10, -4 }, { 2402, 10, -3 }, { -17668, 10, -4 }, { 513, 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 "0061FC1200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 254795, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10014705 185 18413386549191985751", "11089746 13 17275378816199001882", "117890 112 18272931618049888904", "12507557 5 18333455356877673781", "12555020 224 9367338215984623985", "12596602 18 16008751324763546420", "13167372 99 18340768144120736600", "13288520 33 10665229250708242951", "13533116 47 17604425194372801914", "13631057 29 18128526245437591319", "13668630 136 8862942788148487040", "13675066 3 17458346325104471262", "13862211 1 11025796513456317568", "14123256 34 11602817969946231704", "1420 363 9007055777084665900", "14251718 22 13614517476402124486", "14455015 7 8790882995065814735", "14528608 73 16056876935968285486", "14573314 32 14045745910814030824", "15048467 5 18201719552495584424", "15183329 4 15051741863013720942", "15188451 53 15502665952942079643", "15348495 7 17168150078234098392", "15716309 27 13045942404223512008", "17780758 139 14923946752110042757", "17834072 33 13110957643634222034", "17844677 252 10953458522552791206", "17870717 6 13110962020601594069", "18222031 100 9511460000855868478", "19489759 90 15482673476688932417", "200 152 8790885177136275327", "20281389 69 18410008831885322144", "20645477 56 18260828193893374359", "20645477 70 10880001272325344068", "21150785 3 14404895916665601264", "22061861 79 11455893550677432048", "22646028 1 11097852999461235350", "23198884 109 16559033779335991093", "23402655 69 17561362885531330558", "23522609 53 11171046255846389846", "23590187 198 13262401063808439865", "2767999 5 18131347509899068704", "2916195 48 18334575763067397945", "300161 21 17917707993917330334", "312425 54 16008746892225266129", "34797466 226 14189568676015100154", "351380 3 11241970386512750568", "4259306 186 9943812170494756260", "465052 167 10953458514436967184", "49783359 22 13767926831898731219", "5104073 3 18115019840095163234", "542803 24 17632578244840195703", "543368 44 17632856434610004313", "5924683 9 17532099456857775635", "7062679 6 17917437505551437113" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31344, 10, -2 }, { 1677, 10, -2 }, { 128, 10, -2 }, { 111, 10, -2 }, { 853, 10, -2 }, { 3, 10, -2 }, { 14, 10, -2 }, { 733, 10, -2 }, { 244, 10, -2 }, { 26, 10, -2 }, { -14, 10, -2 }, { -109, 10, -2 }, { 13, 10, -2 }, { -1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 652573, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1806, 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, 46, 38, 39, 31, 15, 52, 2, 50, 28, 19, 41, 20, 16, 49, 9, 57, 56, 29, 43, 23, 10, 44, 58, 27, 26, 54, 34, 55, 6, 48, 7, 5, 53, 42, 35, 22, 47, 4, 51, 13, 14, 3, 59, 36, 33, 25, 18, 40, 11, 37, 24, 8, 32, 12, 45, 21, 17, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 0.08", "11 0.04", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 0.03", "25 0.27", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "5 0.18", "6 0.28", "7 -0.33", "8 0.42", "9 -0.14" } }, { 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 { 6, 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 { "5", "1 1 acceptor", "1 2 donor", "3 2 3 11 cation", "5 2 3 7 10 11 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 2 } } }