PC-Compounds ::= { { id { id cid 34624 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 19, 20, 20, 21, 22, 7, 8, 23, 6, 9, 24, 25, 10, 26, 27, 9, 11, 10, 12, 13, 14, 15, 28, 16, 29, 17, 30, 18, 31, 17, 32, 18, 33, 34, 35, 20, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 5773, 10, -4 }, { 25337, 10, -4 }, { 42561, 10, -4 }, { -432, 10, -3 }, { -7916, 10, -4 }, { -22323, 10, -4 }, { -2439, 10, -4 }, { -18165, 10, -4 }, { -3836, 10, -4 }, { -25908, 10, -4 }, { 1013, 10, -4 }, { -23279, 10, -4 }, { -1739, 10, -4 }, { -38582, 10, -4 }, { 3065, 10, -4 }, { -35763, 10, -4 }, { 1708, 10, -4 }, { -43456, 10, -4 }, { 18749, 10, -4 }, { 29144, 10, -4 }, { 5293, 10, -3 }, { 47445, 10, -4 }, { -2523, 10, -4 }, { -7106, 10, -4 }, { -985, 10, -4 }, { -24905, 10, -4 }, { -28921, 10, -4 }, { 2187, 10, -4 }, { -17439, 10, -4 }, { -2847, 10, -4 }, { -44821, 10, -4 }, { 5743, 10, -4 }, { -39422, 10, -4 }, { 3297, 10, -4 }, { -53215, 10, -4 }, { 19825, 10, -4 }, { 20838, 10, -4 }, { 59119, 10, -4 }, { 59109, 10, -4 }, { 48717, 10, -4 }, { 54074, 10, -4 }, { 39415, 10, -4 }, { 5307, 10, -3 } }, y { { -9738, 10, -4 }, { -22578, 10, -4 }, { -11362, 10, -4 }, { -23, 10, -2 }, { 9023, 10, -4 }, { 4231, 10, -4 }, { 12464, 10, -4 }, { -7909, 10, -4 }, { 17834, 10, -4 }, { -521, 10, -3 }, { 21028, 10, -4 }, { -16925, 10, -4 }, { 31555, 10, -4 }, { -11371, 10, -4 }, { 3465, 10, -3 }, { -22945, 10, -4 }, { 3991, 10, -3 }, { -20138, 10, -4 }, { -601, 10, -3 }, { -14084, 10, -4 }, { -18819, 10, -4 }, { -1307, 10, -4 }, { -3846, 10, -4 }, { 14666, 10, -4 }, { 617, 10, -4 }, { -792, 10, -4 }, { 1298, 10, -3 }, { 17126, 10, -4 }, { -19373, 10, -4 }, { 35844, 10, -4 }, { -9286, 10, -4 }, { 41134, 10, -4 }, { -29796, 10, -4 }, { 50513, 10, -4 }, { -24733, 10, -4 }, { -8029, 10, -4 }, { 4491, 10, -4 }, { -24036, 10, -4 }, { -11778, 10, -4 }, { -2616, 10, -3 }, { -6182, 10, -4 }, { 364, 10, -3 }, { 6229, 10, -4 } }, z { { 63, 10, -3 }, { -10631, 10, -4 }, { 171, 10, -4 }, { 7501, 10, -4 }, { -19542, 10, -4 }, { -18067, 10, -4 }, { 4858, 10, -4 }, { 4709, 10, -4 }, { -8053, 10, -4 }, { -6767, 10, -4 }, { 15452, 10, -4 }, { 14332, 10, -4 }, { -10142, 10, -4 }, { -7956, 10, -4 }, { 13268, 10, -4 }, { 12883, 10, -4 }, { 467, 10, -4 }, { 1713, 10, -4 }, { 497, 10, -3 }, { -2515, 10, -4 }, { -6857, 10, -4 }, { 9574, 10, -4 }, { 18242, 10, -4 }, { -28924, 10, -4 }, { -20643, 10, -4 }, { -27494, 10, -4 }, { -17243, 10, -4 }, { 25534, 10, -4 }, { 23188, 10, -4 }, { -2007, 10, -3 }, { -16633, 10, -4 }, { 21559, 10, -4 }, { 2047, 10, -3 }, { -126, 10, -3 }, { 484, 10, -4 }, { 15684, 10, -4 }, { 2739, 10, -4 }, { 502, 10, -4 }, { -12506, 10, -4 }, { -13769, 10, -4 }, { 16785, 10, -4 }, { 15039, 10, -4 }, { 3982, 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 "0000874000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 690416, 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 { 25399, 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 { "10670039 82 18338813252035030964", "10764073 3 16265774056404691579", "11045515 52 18409167705495120844", "11101153 10 18337406993658156884", "12788726 201 18122332480876781553", "13134695 92 18200031879809943305", "13533116 47 18051139378758837947", "13544653 18 18413110584362942546", "13681431 1 18338524156525372137", "14790565 3 17760076324939982101", "14840074 17 17845654884400266068", "14863182 85 16748199562158838211", "17357779 13 18341037567070756054", "17980427 23 17346330280228211401", "17980427 26 17554607679453993517", "1813 80 18059308633175688206", "18785283 64 17904199578699909265", "20600515 1 18189355561368754719", "21041028 32 18341058492578943705", "21304303 282 17395818039741878932", "21339142 36 18408600336036371135", "21524375 3 17044295264505879560", "23175994 123 18410575106528493939", "23419403 2 18190441938991665181", "23557571 272 18337676300254085022", "23559900 14 17605831650217892071", "2748010 2 17461144720406163399", "283562 15 18335987454741782778", "3729539 64 17830200226265000996", "458136 41 17617108339950304809", "59554788 248 17034414477651394181", "59755656 520 17757554053838895948", "6786 2 12052224586807814933", "7364860 26 18122628524625107897", "7399639 24 18201993310260407786", "81228 2 18193852443693180504", "84936 31 17982726669291119525", "9981440 41 17481386463053847770" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43603, 10, -2 }, { 765, 10, -2 }, { 407, 10, -2 }, { 161, 10, -2 }, { 65, 10, -1 }, { 447, 10, -2 }, { -2, 10, -1 }, { -965, 10, -2 }, { -14, 10, -2 }, { 79, 10, -2 }, { 54, 10, -2 }, { -62, 10, -2 }, { 41, 10, -2 }, { 155, 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 { 932472, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2399, 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, 9, 8, 15, 2, 3, 14, 13, 6, 4, 11, 10, 16, 7, 5, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.56", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.34", "2 -0.57", "20 0.57", "21 0.3", "22 0.3", "28 0.15", "29 0.15", "3 -0.66", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 0.57", "5 0.14", "6 0.14", "7 -0.14", "8 -0.14", "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 { 46, 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 { "5", "1 1 acceptor", "1 2 acceptor", "6 7 9 11 13 15 17 rings", "6 8 10 12 14 16 18 rings", "7 4 5 6 7 8 9 10 rings" } } }, count { heavy-atom 22, 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 1 } } }