PC-Compounds ::= { { id { id cid 9953896 }, 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 }, element { s, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 21, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29 }, aid2 { 15, 19, 12, 17, 20, 40, 20, 21, 22, 25, 45, 28, 29, 25, 16, 21, 37, 19, 22, 38, 13, 16, 30, 14, 31, 32, 15, 18, 17, 33, 34, 35, 36, 19, 20, 23, 25, 24, 39, 26, 41, 27, 28, 29, 42, 43, 44 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 16, below 30, parity any, type tetrahedral }, planar { left 23, ltop 21, lbottom 39, right 24, rtop 41, rbottom 26, 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 }, conformers { { x { { -30381, 10, -4 }, { 5568, 10, -4 }, { -50196, 10, -4 }, { -30407, 10, -4 }, { 36747, 10, -4 }, { -55406, 10, -4 }, { -80191, 10, -4 }, { 92912, 10, -4 }, { -79026, 10, -4 }, { 30298, 10, -4 }, { -52557, 10, -4 }, { 6486, 10, -4 }, { -6929, 10, -4 }, { -18191, 10, -4 }, { -16268, 10, -4 }, { 178, 10, -2 }, { -3198, 10, -4 }, { -31634, 10, -4 }, { -39352, 10, -4 }, { -36924, 10, -4 }, { 38857, 10, -4 }, { -59446, 10, -4 }, { 512, 10, -2 }, { 60567, 10, -4 }, { -7402, 10, -3 }, { 73002, 10, -4 }, { 78086, 10, -4 }, { 82388, 10, -4 }, { 90215, 10, -4 }, { 8829, 10, -4 }, { -8409, 10, -4 }, { -6746, 10, -4 }, { 16022, 10, -4 }, { 18659, 10, -4 }, { 1516, 10, -4 }, { -4363, 10, -4 }, { 32823, 10, -4 }, { -57785, 10, -4 }, { 52318, 10, -4 }, { -53316, 10, -4 }, { 58856, 10, -4 }, { 73597, 10, -4 }, { 8308, 10, -3 }, { 97736, 10, -4 }, { -74584, 10, -4 } }, y { { -15072, 10, -4 }, { -75, 10, -3 }, { 22669, 10, -4 }, { 33268, 10, -4 }, { 155, 10, -2 }, { -26667, 10, -4 }, { -26218, 10, -4 }, { -15242, 10, -4 }, { -3853, 10, -4 }, { 12031, 10, -4 }, { -3544, 10, -4 }, { 9682, 10, -4 }, { 17244, 10, -4 }, { 7481, 10, -4 }, { -5749, 10, -4 }, { 19016, 10, -4 }, { -11498, 10, -4 }, { 999, 10, -3 }, { -1429, 10, -4 }, { 22769, 10, -4 }, { 10837, 10, -4 }, { -15666, 10, -4 }, { 3144, 10, -4 }, { 1038, 10, -4 }, { -14343, 10, -4 }, { -6143, 10, -4 }, { -12512, 10, -4 }, { -8089, 10, -4 }, { -17894, 10, -4 }, { 5054, 10, -4 }, { 2323, 10, -3 }, { 24024, 10, -4 }, { 23114, 10, -4 }, { 27347, 10, -4 }, { -17133, 10, -4 }, { -18101, 10, -4 }, { 7764, 10, -4 }, { 4606, 10, -4 }, { -633, 10, -4 }, { 31575, 10, -4 }, { 5086, 10, -4 }, { -13178, 10, -4 }, { -5194, 10, -4 }, { -23587, 10, -4 }, { -33675, 10, -4 } }, z { { -5662, 10, -4 }, { -15534, 10, -4 }, { 7512, 10, -4 }, { 4663, 10, -4 }, { 11679, 10, -4 }, { -1753, 10, -4 }, { 4676, 10, -4 }, { 10167, 10, -4 }, { 9187, 10, -4 }, { -10373, 10, -4 }, { 2494, 10, -4 }, { -5637, 10, -4 }, { -4882, 10, -4 }, { -3917, 10, -4 }, { -7319, 10, -4 }, { -9694, 10, -4 }, { -11618, 10, -4 }, { 64, 10, -4 }, { -424, 10, -4 }, { 4121, 10, -4 }, { 53, 10, -3 }, { 1642, 10, -4 }, { -279, 10, -3 }, { 6599, 10, -4 }, { 5651, 10, -4 }, { 5069, 10, -4 }, { -6503, 10, -4 }, { 14935, 10, -4 }, { -2884, 10, -4 }, { 4053, 10, -4 }, { -13958, 10, -4 }, { 3713, 10, -4 }, { -19698, 10, -4 }, { -2634, 10, -4 }, { -3493, 10, -4 }, { -20266, 10, -4 }, { -19241, 10, -4 }, { 5586, 10, -4 }, { -12898, 10, -4 }, { 10194, 10, -4 }, { 16563, 10, -4 }, { -16313, 10, -4 }, { 25325, 10, -4 }, { -8147, 10, -4 }, { 1639, 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 "0097E26800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 563817, 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 { 7632, 10, -2 } }, { 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 17917992815069196828", "10076449 9 11386372535087899941", "10299344 5 18259706680039307428", "10319926 262 18201430377281036568", "10533779 47 17275118206232178334", "11387372 6 18261109711883632742", "11409948 41 14635413950964497696", "11456790 92 17346885567316327227", "12592606 108 18186238429240644062", "12838863 1 18270677697377662247", "13668630 136 17385720330851987434", "13673619 4 17822005420126454372", "13947934 56 18260825999097008076", "150020 25 12324247153140025650", "15064986 96 17560522781834547958", "15183329 4 17312821555570647770", "15198563 99 15647317651126764671", "1818759 1 17894917338350657066", "19427546 20 9511452325870824617", "19841028 212 17968375753610597208", "20105231 36 18343306925977428910", "2026 5 18114176394476382882", "20982279 24 17677066740907450179", "21267235 1 18334013900067776156", "21304304 249 18261113010217711926", "21315759 40 17894351069014970782", "21987483 16 17840300344346006283", "23522609 53 17970375666979441276", "23569943 247 17751911425260040666", "23576562 1 12974466511856054203", "2838139 119 14261341445655967512", "3383291 50 18409166632002133010", "3504750 166 18272643601965133423", "406291 66 18261391186659448194", "445580 126 13470690347915241946", "4616759 239 17561093523090694267", "5104073 3 17988092080113587139", "559249 180 18408321068662437733", "9831232 110 18270405967818591422", "9896288 288 18341334371113196913", "9953998 17 17131832084145909399" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54374, 10, -2 }, { 2813, 10, -2 }, { 272, 10, -2 }, { 11, 10, -1 }, { 3722, 10, -2 }, { 64, 10, -2 }, { -1, 10, -2 }, { -2193, 10, -2 }, { 1034, 10, -2 }, { -389, 10, -2 }, { 23, 10, -2 }, { 97, 10, -2 }, { -1, 10, -2 }, { -45, 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 { 1157574, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3017, 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, 12, 46, 60, 36, 19, 33, 18, 61, 37, 50, 41, 44, 47, 62, 51, 23, 38, 21, 31, 35, 57, 28, 22, 17, 34, 49, 14, 5, 52, 45, 24, 9, 56, 58, 55, 43, 20, 39, 11, 59, 48, 29, 7, 53, 27, 8, 13, 32, 30, 15, 40, 26, 2, 63, 3, 10, 16, 25, 6, 42, 4, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 -0.73", "11 -0.49", "12 0.28", "13 0.18", "14 -0.18", "15 -0.14", "16 0.3", "17 0.46", "18 -0.09", "19 0.1", "2 -0.56", "20 0.81", "21 0.62", "22 0.63", "23 -0.14", "24 -0.1", "25 0.72", "26 -0.05", "27 -0.15", "28 -0.01", "29 -0.01", "3 -0.65", "37 0.37", "38 0.37", "39 0.15", "4 -0.57", "40 0.5", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.5", "5 -0.57", "6 -0.57", "7 -0.65", "8 -0.28", "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 { 98, 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 { "15", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 3 4 20 anion", "3 7 9 25 anion", "5 1 14 15 18 19 rings", "5 8 26 27 28 29 rings", "6 2 12 13 14 15 17 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }