PC-Compounds ::= { { id { id cid 56250265 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { cl, o, o, o, n, n, n, n, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 27, 15, 16, 24, 11, 13, 14, 15, 17, 43, 16, 21, 22, 24, 26, 62, 10, 11, 15, 32, 12, 33, 34, 35, 36, 13, 37, 38, 39, 40, 16, 41, 42, 18, 44, 45, 19, 46, 47, 20, 48, 49, 23, 50, 51, 24, 52, 53, 56, 57, 58, 25, 54, 55, 59, 60, 61, 27, 28, 29, 30, 63, 31, 64, 31, 65, 66 }, order { single, double, double, double, 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, 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, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 15, below 32, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 60146, 10, -4 }, { -5332, 10, -3 }, { -8889, 10, -4 }, { 17373, 10, -4 }, { -32884, 10, -4 }, { -31639, 10, -4 }, { 2652, 10, -4 }, { 34675, 10, -4 }, { -439, 10, -2 }, { -57523, 10, -4 }, { -32616, 10, -4 }, { -57389, 10, -4 }, { -45698, 10, -4 }, { -21769, 10, -4 }, { -43652, 10, -4 }, { -8908, 10, -4 }, { -28935, 10, -4 }, { -22779, 10, -4 }, { -9326, 10, -4 }, { -3154, 10, -4 }, { 15444, 10, -4 }, { 3171, 10, -4 }, { 10463, 10, -4 }, { 22389, 10, -4 }, { 16962, 10, -4 }, { 44098, 10, -4 }, { 56109, 10, -4 }, { 41173, 10, -4 }, { 65195, 10, -4 }, { 5026, 10, -3 }, { 62271, 10, -4 }, { -42287, 10, -4 }, { -65398, 10, -4 }, { -60107, 10, -4 }, { -22953, 10, -4 }, { -33578, 10, -4 }, { -66842, 10, -4 }, { -56657, 10, -4 }, { -47168, 10, -4 }, { -45778, 10, -4 }, { -23321, 10, -4 }, { -20801, 10, -4 }, { -24495, 10, -4 }, { -38291, 10, -4 }, { -22173, 10, -4 }, { -29715, 10, -4 }, { -21412, 10, -4 }, { -10625, 10, -4 }, { -2441, 10, -4 }, { -10019, 10, -4 }, { -2019, 10, -4 }, { 21776, 10, -4 }, { 13795, 10, -4 }, { 17236, 10, -4 }, { 9316, 10, -4 }, { 6661, 10, -4 }, { -6464, 10, -4 }, { 10262, 10, -4 }, { 26634, 10, -4 }, { 10645, 10, -4 }, { 18636, 10, -4 }, { 37386, 10, -4 }, { 32152, 10, -4 }, { 74601, 10, -4 }, { 4799, 10, -3 }, { 69345, 10, -4 } }, y { { -21544, 10, -4 }, { 20424, 10, -4 }, { -21321, 10, -4 }, { -6492, 10, -4 }, { -20813, 10, -4 }, { 18446, 10, -4 }, { -29116, 10, -4 }, { -15811, 10, -4 }, { -134, 10, -3 }, { -6091, 10, -4 }, { -6184, 10, -4 }, { -21172, 10, -4 }, { -25368, 10, -4 }, { -25349, 10, -4 }, { 13623, 10, -4 }, { -25012, 10, -4 }, { 3252, 10, -3 }, { 38984, 10, -4 }, { 32717, 10, -4 }, { 39824, 10, -4 }, { -29124, 10, -4 }, { -33568, 10, -4 }, { 34152, 10, -4 }, { -15729, 10, -4 }, { 41631, 10, -4 }, { -5283, 10, -4 }, { -6777, 10, -4 }, { 678, 10, -3 }, { 3791, 10, -4 }, { 17348, 10, -4 }, { 15854, 10, -4 }, { -522, 10, -3 }, { -3485, 10, -4 }, { -1145, 10, -4 }, { -2944, 10, -4 }, { -1368, 10, -4 }, { -24315, 10, -4 }, { -26297, 10, -4 }, { -21414, 10, -4 }, { -36312, 10, -4 }, { -35815, 10, -4 }, { -19242, 10, -4 }, { 11959, 10, -4 }, { 37622, 10, -4 }, { 33437, 10, -4 }, { 38099, 10, -4 }, { 49689, 10, -4 }, { 22093, 10, -4 }, { 33324, 10, -4 }, { 39143, 10, -4 }, { 50491, 10, -4 }, { -37175, 10, -4 }, { -30849, 10, -4 }, { 34435, 10, -4 }, { 23607, 10, -4 }, { -43938, 10, -4 }, { -33107, 10, -4 }, { -27279, 10, -4 }, { 37143, 10, -4 }, { 41267, 10, -4 }, { 5213, 10, -3 }, { -24348, 10, -4 }, { 8818, 10, -4 }, { 2791, 10, -4 }, { 26748, 10, -4 }, { 24084, 10, -4 } }, z { { -18846, 10, -4 }, { -6206, 10, -4 }, { -977, 10, -3 }, { 9759, 10, -4 }, { 174, 10, -3 }, { -14451, 10, -4 }, { 8763, 10, -4 }, { -3114, 10, -4 }, { -8861, 10, -4 }, { -3846, 10, -4 }, { 314, 10, -4 }, { -1608, 10, -4 }, { 7311, 10, -4 }, { 10097, 10, -4 }, { -9544, 10, -4 }, { 2007, 10, -4 }, { -16301, 10, -4 }, { -3928, 10, -4 }, { -108, 10, -4 }, { 11963, 10, -4 }, { 1771, 10, -4 }, { 2267, 10, -3 }, { 16032, 10, -4 }, { 3435, 10, -4 }, { 2757, 10, -3 }, { -3908, 10, -4 }, { -10839, 10, -4 }, { 2456, 10, -4 }, { -11407, 10, -4 }, { 189, 10, -3 }, { -5042, 10, -4 }, { -19013, 10, -4 }, { -11021, 10, -4 }, { 5613, 10, -4 }, { -3638, 10, -4 }, { 10157, 10, -4 }, { 296, 10, -3 }, { -11285, 10, -4 }, { 17449, 10, -4 }, { 8035, 10, -4 }, { 13003, 10, -4 }, { 19144, 10, -4 }, { -17594, 10, -4 }, { -1884, 10, -3 }, { -24867, 10, -4 }, { 4525, 10, -4 }, { -5871, 10, -4 }, { 2265, 10, -4 }, { -8622, 10, -4 }, { 20493, 10, -4 }, { 9659, 10, -4 }, { 5653, 10, -4 }, { -8924, 10, -4 }, { 7412, 10, -4 }, { 18814, 10, -4 }, { 22854, 10, -4 }, { 27731, 10, -4 }, { 28135, 10, -4 }, { 30039, 10, -4 }, { 36502, 10, -4 }, { 24967, 10, -4 }, { -7949, 10, -4 }, { 8027, 10, -4 }, { -16764, 10, -4 }, { 684, 10, -3 }, { -5483, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035A4F9900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 574774, 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 { 50745, 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 18333452023787880134", "10864689 126 18341603764167639997", "12788726 201 18410858755175245306", "13402501 40 18338514256578288545", "14279260 333 18053941754656567262", "14394314 77 18336270034052920917", "14739800 52 18114169822537954002", "14765038 42 18270132197427815737", "14931854 50 18337663101840735765", "14932702 115 18126830617211274425", "15001296 14 18114178678850124132", "15183329 4 17560813142792787494", "15326923 133 18128809935857544096", "15351339 4 18335413522445832738", "15968369 26 17906694113017664360", "16067689 391 17628922231740450702", "16992787 43 18261948537262744117", "17627616 140 18118119169393407866", "19311894 1 17552939334320695902", "19611394 137 17679597893899988867", "23536364 44 18271812259431096048", "23559900 14 18262510520336619085", "238918 7 17695319848824124936", "3493558 16 18191592951936329934", "354706 132 18188500056103605420", "3918712 181 18114453535229328492", "42767 28 18265332798764657604", "437795 96 17980473787494271024", "50150288 127 17057813901756398977", "5047190 69 18339071692590637888", "5171179 24 18127681845548645201", "54131252 337 17767932657995606031", "6608658 132 18336531803318588879", "9980921 221 18123216544956836062" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6023, 10, -1 }, { 1526, 10, -2 }, { 615, 10, -2 }, { 176, 10, -2 }, { 969, 10, -2 }, { 486, 10, -2 }, { 72, 10, -2 }, { -265, 10, -2 }, { -792, 10, -2 }, { -247, 10, -2 }, { 278, 10, -2 }, { 79, 10, -2 }, { 85, 10, -2 }, { 326, 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 { 1207778, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3531, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 86, 40, 53, 144, 124, 13, 29, 105, 134, 41, 60, 136, 110, 71, 97, 125, 65, 21, 16, 50, 62, 171, 170, 109, 51, 32, 37, 168, 49, 116, 94, 129, 22, 140, 80, 72, 149, 123, 133, 169, 156, 42, 92, 158, 161, 104, 26, 61, 70, 91, 59, 19, 27, 128, 2, 88, 163, 114, 111, 106, 152, 33, 44, 130, 115, 174, 127, 131, 167, 74, 159, 66, 4, 176, 98, 175, 151, 143, 108, 119, 90, 58, 23, 78, 173, 139, 25, 137, 113, 101, 145, 48, 121, 28, 177, 85, 120, 82, 93, 89, 132, 135, 157, 83, 99, 118, 122, 126, 36, 154, 8, 63, 9, 55, 15, 155, 54, 96, 117, 102, 148, 84, 3, 64, 81, 164, 150, 47, 112, 17, 165, 5, 75, 103, 69, 76, 31, 11, 7, 178, 141, 46, 100, 87, 12, 18, 147, 35, 107, 95, 24, 43, 57, 6, 34, 79, 77, 39, 73, 153, 52, 67, 14, 172, 56, 68, 162, 20, 146, 10, 166, 30, 142, 160, 45, 179, 138 } } } } }, 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 -0.18", "11 0.27", "13 0.27", "14 0.33", "15 0.57", "16 0.57", "17 0.3", "2 -0.57", "21 0.36", "22 0.3", "24 0.57", "26 0.12", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.57", "43 0.37", "5 -0.81", "6 -0.73", "62 0.37", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.66", "8 -0.55", "9 0.06" } }, { 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 { 152, 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 { "10", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 8 donor", "4 18 19 20 23 hydrophobe", "6 26 27 28 29 30 31 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }