PC-Compounds ::= { { id { id cid 46409657 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, 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 }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 3, 4, 8, 16, 16, 18, 20, 10, 10, 11, 12, 20, 21, 40, 23, 13, 28, 29, 14, 30, 31, 15, 32, 33, 15, 34, 35, 36, 37, 17, 19, 38, 19, 20, 39, 22, 24, 23, 25, 26, 27, 41, 42, 43, 44, 27, 45, 46 }, order { double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, double, 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, 44, 45, 46 }, conformers { { x { { -38063, 10, -4 }, { -1499, 10, -3 }, { -51506, 10, -4 }, { -30692, 10, -4 }, { 876, 10, -3 }, { 51855, 10, -4 }, { 55594, 10, -4 }, { -3795, 10, -3 }, { 11469, 10, -4 }, { 51088, 10, -4 }, { -43775, 10, -4 }, { -25021, 10, -4 }, { -46236, 10, -4 }, { -27223, 10, -4 }, { -33447, 10, -4 }, { -28301, 10, -4 }, { -31997, 10, -4 }, { -10135, 10, -4 }, { -202, 10, -2 }, { 3757, 10, -4 }, { 25354, 10, -4 }, { 31196, 10, -4 }, { 44892, 10, -4 }, { 33208, 10, -4 }, { 22715, 10, -4 }, { 52746, 10, -4 }, { 46903, 10, -4 }, { -53323, 10, -4 }, { -36977, 10, -4 }, { -17596, 10, -4 }, { -21119, 10, -4 }, { -53857, 10, -4 }, { -50162, 10, -4 }, { -17688, 10, -4 }, { -33838, 10, -4 }, { -35642, 10, -4 }, { -2628, 10, -3 }, { -41933, 10, -4 }, { -19222, 10, -4 }, { 6245, 10, -4 }, { 29487, 10, -4 }, { 1497, 10, -3 }, { 28173, 10, -4 }, { 17944, 10, -4 }, { 63434, 10, -4 }, { 53029, 10, -4 } }, y { { -61, 10, -4 }, { 10244, 10, -4 }, { 5098, 10, -4 }, { -4874, 10, -4 }, { 31731, 10, -4 }, { -27626, 10, -4 }, { -18057, 10, -4 }, { -12164, 10, -4 }, { 10379, 10, -4 }, { -1777, 10, -3 }, { -8077, 10, -4 }, { -19446, 10, -4 }, { -20441, 10, -4 }, { -31975, 10, -4 }, { -28565, 10, -4 }, { 12326, 10, -4 }, { 24572, 10, -4 }, { 21282, 10, -4 }, { 3039, 10, -3 }, { 21645, 10, -4 }, { 8021, 10, -4 }, { -3744, 10, -4 }, { -5851, 10, -4 }, { 1768, 10, -3 }, { -14093, 10, -4 }, { 3807, 10, -4 }, { 15571, 10, -4 }, { -2951, 10, -4 }, { -1268, 10, -4 }, { -13058, 10, -4 }, { -22499, 10, -4 }, { -26741, 10, -4 }, { -17453, 10, -4 }, { -37155, 10, -4 }, { -38884, 10, -4 }, { -37771, 10, -4 }, { -2283, 10, -3 }, { 28819, 10, -4 }, { 40028, 10, -4 }, { 294, 10, -3 }, { 27008, 10, -4 }, { -17683, 10, -4 }, { -22941, 10, -4 }, { -9849, 10, -4 }, { 2306, 10, -4 }, { 23076, 10, -4 } }, z { { -14541, 10, -4 }, { -4832, 10, -4 }, { -15923, 10, -4 }, { -26022, 10, -4 }, { 1009, 10, -3 }, { 2188, 10, -4 }, { -17212, 10, -4 }, { -2402, 10, -4 }, { 744, 10, -4 }, { -5519, 10, -4 }, { 10721, 10, -4 }, { -786, 10, -4 }, { 19303, 10, -4 }, { 7627, 10, -4 }, { 21139, 10, -4 }, { -6614, 10, -4 }, { -1555, 10, -4 }, { 1431, 10, -4 }, { 3668, 10, -4 }, { 4496, 10, -4 }, { 226, 10, -3 }, { -2433, 10, -4 }, { -834, 10, -4 }, { 8554, 10, -4 }, { -9169, 10, -4 }, { 5461, 10, -4 }, { 10156, 10, -4 }, { 9165, 10, -4 }, { 15958, 10, -4 }, { 4098, 10, -4 }, { -10544, 10, -4 }, { 14547, 10, -4 }, { 29085, 10, -4 }, { 9143, 10, -4 }, { 2249, 10, -4 }, { 26658, 10, -4 }, { 27144, 10, -4 }, { -1592, 10, -4 }, { 846, 10, -3 }, { -381, 10, -3 }, { 1252, 10, -3 }, { -2296, 10, -4 }, { -12539, 10, -4 }, { -18075, 10, -4 }, { 6787, 10, -4 }, { 15069, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C427B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 591711, 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 { 55924, 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 { "10675989 125 17399779515702398669", "107951 10 18191021193490157845", "10928967 22 18130795581053626414", "11135609 12 18261961841778852664", "11211813 140 16883548958497183730", "11796584 16 17968083244393684072", "12422481 6 17703806785614968551", "12633257 1 16559037120382866265", "12788726 201 18269257007662831737", "13402501 40 18410853291618362575", "13544653 18 18343016713844851548", "1361 87 18409456877296384510", "13941219 33 18341060674538232033", "14251764 30 16300086829864441043", "15361156 5 18343588416831034644", "17627616 140 17827915127195076187", "17913733 40 17488731420039443896", "19315092 285 15766651088257493405", "19958102 18 18115010901814636949", "21315759 227 18115017627638457026", "21403212 168 18128830647218331353", "221490 88 18342459223422461424", "23466295 7 18187941598511447211", "23559900 14 18409720785893874936", "314194 84 18129936892494944628", "3146122 67 17625556583878295902", "3383291 50 18336260228616022155", "3737641 26 18194979645149310456", "4015057 19 17987213634769524901", "4058900 60 17614001794532723525", "4073 2 18410008828271025568", "437815 12 18263082283794897419", "469060 322 16805617983759201459", "484985 159 18334304137094535555", "4921388 177 18113052740504489485", "508706 21 18409448046600484832", "5104073 3 18130220455173733216", "5365585 94 18409732858766778186", "5486654 36 18340778052352040281", "56633871 153 18196102259966003779", "613672 6 18338219557598039112", "9709674 26 18341607118631959172", "9862886 166 18114459050220147584" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50934, 10, -2 }, { 1309, 10, -2 }, { 39, 10, -1 }, { 164, 10, -2 }, { 1058, 10, -2 }, { 26, 10, -2 }, { 35, 10, -2 }, { 723, 10, -2 }, { 45, 10, -2 }, { -148, 10, -2 }, { -139, 10, -2 }, { -175, 10, -2 }, { 74, 10, -2 }, { 339, 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 { 1072589, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2882, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 138, 15, 101, 142, 108, 43, 92, 39, 140, 29, 64, 117, 127, 126, 4, 118, 53, 106, 141, 18, 31, 75, 85, 124, 51, 30, 17, 123, 116, 72, 52, 128, 139, 95, 32, 80, 47, 96, 3, 120, 125, 145, 93, 10, 135, 56, 102, 99, 115, 65, 74, 45, 130, 82, 97, 88, 70, 62, 69, 68, 121, 113, 148, 100, 12, 54, 129, 73, 114, 9, 28, 26, 109, 119, 79, 27, 11, 13, 144, 110, 137, 33, 20, 36, 94, 131, 111, 132, 44, 19, 67, 34, 16, 122, 35, 22, 81, 5, 42, 143, 66, 24, 46, 2, 63, 98, 60, 134, 105, 59, 41, 84, 86, 55, 61, 103, 133, 37, 83, 58, 146, 23, 104, 14, 7, 50, 78, 57, 8, 136, 21, 149, 71, 48, 6, 40, 90, 87, 25, 77, 107, 89, 38, 91, 147, 112, 76, 49 } } } } }, 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 1.5", "10 0.91", "11 0.36", "12 0.36", "16 0.08", "17 -0.15", "18 0.05", "19 -0.15", "2 -0.28", "20 0.71", "21 0.12", "22 -0.14", "23 0.13", "24 -0.15", "25 0.14", "26 -0.15", "27 -0.15", "3 -0.65", "38 0.15", "39 0.15", "4 -0.65", "40 0.37", "41 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.85", "9 -0.55" } }, { 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 { 72, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 9 donor", "5 2 16 17 18 19 rings", "6 21 22 23 24 26 27 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 27, 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 } } }