PC-Compounds ::= { { id { id cid 123854 }, 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 }, element { s, s, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 10, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 23, 24, 24, 24, 27, 27, 27, 28, 28, 28, 31, 31, 31, 32, 32, 32 }, aid2 { 5, 11, 12, 19, 6, 13, 14, 20, 17, 33, 18, 34, 53, 54, 25, 26, 29, 30, 33, 34, 25, 29, 26, 30, 21, 25, 35, 22, 26, 36, 29, 37, 38, 30, 39, 40, 24, 27, 41, 42, 28, 43, 44, 31, 45, 46, 32, 47, 48, 33, 49, 50, 34, 51, 52 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, double, double, double, 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 } }, stereo { tetrahedral { center 19, above 1, top 21, bottom 25, below 35, parity any, type tetrahedral }, tetrahedral { center 20, above 2, top 22, bottom 26, below 36, 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 }, conformers { { x { { 86469, 10, -4 }, { -86609, 10, -4 }, { 52836, 10, -4 }, { -52778, 10, -4 }, { 102308, 10, -4 }, { -102416, 10, -4 }, { 67774, 10, -4 }, { -67993, 10, -4 }, { 70741, 10, -4 }, { -70436, 10, -4 }, { 7866, 10, -3 }, { 84293, 10, -4 }, { -78705, 10, -4 }, { -84598, 10, -4 }, { 47265, 10, -4 }, { -4722, 10, -3 }, { 66245, 10, -4 }, { -662, 10, -2 }, { 85759, 10, -4 }, { -8582, 10, -3 }, { 87126, 10, -4 }, { -87013, 10, -4 }, { 5202, 10, -4 }, { -515, 10, -3 }, { 7226, 10, -3 }, { -72354, 10, -4 }, { 19473, 10, -4 }, { -19412, 10, -4 }, { 73764, 10, -4 }, { -73593, 10, -4 }, { 30048, 10, -4 }, { -2998, 10, -3 }, { 44197, 10, -4 }, { -44141, 10, -4 }, { 93521, 10, -4 }, { -93635, 10, -4 }, { 89527, 10, -4 }, { 94712, 10, -4 }, { -89365, 10, -4 }, { -94562, 10, -4 }, { 371, 10, -3 }, { 379, 10, -3 }, { -3924, 10, -4 }, { -3476, 10, -4 }, { 20849, 10, -4 }, { 2096, 10, -3 }, { -21141, 10, -4 }, { -20551, 10, -4 }, { 29161, 10, -4 }, { 28427, 10, -4 }, { -28424, 10, -4 }, { -2901, 10, -3 }, { 104724, 10, -4 }, { -104725, 10, -4 } }, y { { 11614, 10, -4 }, { 9307, 10, -4 }, { -4579, 10, -4 }, { -1803, 10, -4 }, { 8759, 10, -4 }, { 5892, 10, -4 }, { 19579, 10, -4 }, { 21241, 10, -4 }, { -2641, 10, -3 }, { -24385, 10, -4 }, { 2892, 10, -4 }, { 25971, 10, -4 }, { -566, 10, -4 }, { 23542, 10, -4 }, { -4234, 10, -4 }, { -4911, 10, -4 }, { -3615, 10, -4 }, { -1677, 10, -4 }, { 5466, 10, -4 }, { 583, 10, -3 }, { -978, 10, -3 }, { -9154, 10, -4 }, { -5817, 10, -4 }, { -4998, 10, -4 }, { 8421, 10, -4 }, { 9837, 10, -4 }, { -5483, 10, -4 }, { -4884, 10, -4 }, { -1467, 10, -3 }, { -13058, 10, -4 }, { -5956, 10, -4 }, { -374, 10, -3 }, { -4924, 10, -4 }, { -3704, 10, -4 }, { 10465, 10, -4 }, { 116, 10, -2 }, { -14513, 10, -4 }, { -12635, 10, -4 }, { -15351, 10, -4 }, { -10904, 10, -4 }, { -15039, 10, -4 }, { 2576, 10, -4 }, { -13524, 10, -4 }, { 4102, 10, -4 }, { 363, 10, -3 }, { -13928, 10, -4 }, { -14042, 10, -4 }, { 3487, 10, -4 }, { -15371, 10, -4 }, { 2386, 10, -4 }, { 5579, 10, -4 }, { -12184, 10, -4 }, { -649, 10, -4 }, { -3691, 10, -4 } }, z { { -12758, 10, -4 }, { 14375, 10, -4 }, { 1601, 10, -3 }, { -16496, 10, -4 }, { -15425, 10, -4 }, { 16526, 10, -4 }, { 11879, 10, -4 }, { -8667, 10, -4 }, { 10761, 10, -4 }, { -14772, 10, -4 }, { -21351, 10, -4 }, { -12552, 10, -4 }, { 21516, 10, -4 }, { 16425, 10, -4 }, { -64, 10, -2 }, { 5701, 10, -4 }, { 1169, 10, -3 }, { -12109, 10, -4 }, { 3754, 10, -4 }, { -2894, 10, -4 }, { 4327, 10, -4 }, { -5851, 10, -4 }, { 5228, 10, -4 }, { -6015, 10, -4 }, { 9748, 10, -4 }, { -832, 10, -3 }, { -336, 10, -4 }, { -425, 10, -4 }, { 9272, 10, -4 }, { -11469, 10, -4 }, { 10691, 10, -4 }, { -11411, 10, -4 }, { 5427, 10, -4 }, { -6079, 10, -4 }, { 963, 10, -3 }, { -7932, 10, -4 }, { -5226, 10, -4 }, { 11695, 10, -4 }, { 2838, 10, -4 }, { -13592, 10, -4 }, { 1097, 10, -3 }, { 12144, 10, -4 }, { -12801, 10, -4 }, { -11903, 10, -4 }, { -6292, 10, -4 }, { -7182, 10, -4 }, { 5368, 10, -4 }, { 6578, 10, -4 }, { 16227, 10, -4 }, { 17615, 10, -4 }, { -16967, 10, -4 }, { -18329, 10, -4 }, { -17117, 10, -4 }, { 16719, 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 "0001E3CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 47507, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 91475, 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 { "10162869 55 11530486627577959994", "10666366 153 15698004033275758368", "10669705 176 15626227901208229323", "11181472 205 18060144189393830386", "11315181 36 17821722841638417383", "11534866 41 12179836213980937312", "12089408 11 18411131437584092159", "14428016 248 18411703196663072113", "14937079 2 18200584925537632144", "15065858 18 13767919118211495919", "15461852 350 18272085037178485239", "15510794 2 16226047769670337890", "1754908 1 15140959547600468969", "1754911 235 14764346028956419949", "17686467 74 15719389534404230533", "21095123 145 18412544349693385239", "21772524 286 17845096169454275097", "21792961 116 13830138277977896755", "4625314 4 15410604921651845914", "59682541 35 15936410039386962197", "6081469 158 14836125464096308896", "67123 10 17967529081874823838", "9962374 69 13262688057660415951" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61527, 10, -2 }, { 4642, 10, -2 }, { 185, 10, -2 }, { 179, 10, -2 }, { 23, 10, -2 }, { 32, 10, -2 }, { -9, 10, -2 }, { 1167, 10, -2 }, { -133, 10, -2 }, { -103, 10, -2 }, { 3, 10, -2 }, { 98, 10, -2 }, { 28, 10, -2 }, { -431, 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 { 1251863, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3557, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 121, 186, 149, 9, 87, 151, 30, 33, 13, 70, 29, 153, 95, 4, 84, 181, 173, 3, 171, 104, 60, 39, 145, 48, 155, 53, 12, 81, 133, 20, 142, 152, 168, 52, 107, 163, 108, 88, 15, 154, 188, 56, 109, 190, 79, 110, 128, 85, 42, 68, 164, 76, 113, 131, 27, 182, 158, 124, 101, 150, 28, 137, 193, 105, 22, 144, 191, 57, 6, 170, 74, 21, 45, 165, 147, 103, 146, 159, 75, 92, 148, 175, 183, 132, 114, 93, 192, 19, 37, 91, 10, 174, 169, 31, 143, 180, 184, 127, 23, 83, 26, 90, 49, 111, 78, 82, 167, 5, 187, 50, 11, 36, 99, 86, 120, 73, 118, 179, 66, 112, 141, 119, 135, 96, 189, 125, 185, 35, 157, 14, 172, 64, 102, 18, 134, 123, 176, 58, 177, 61, 100, 2, 16, 59, 130, 71, 51, 41, 94, 139, 54, 122, 161, 63, 160, 32, 65, 138, 129, 162, 97, 34, 8, 55, 156, 67, 115, 126, 72, 178, 47, 7, 136, 106, 25, 89, 40, 69, 166, 80, 98, 44, 194, 77, 24, 62, 46, 116, 140, 38, 43, 17, 117 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.38", "10 -0.57", "11 -0.65", "12 -0.65", "13 -0.65", "14 -0.65", "15 -0.57", "16 -0.57", "17 -0.08", "18 -0.08", "19 0.17", "2 1.38", "20 0.17", "21 0.06", "22 0.06", "25 0.57", "26 0.57", "29 0.57", "3 -0.19", "30 0.57", "31 0.06", "32 0.06", "33 0.66", "34 0.66", "4 -0.19", "5 -0.68", "53 0.5", "54 0.5", "6 -0.68", "7 -0.57", "8 -0.57", "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 { 142, 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 { "18", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 23 27 31 hydrophobe", "3 24 28 32 hydrophobe", "4 1 5 11 12 anion", "4 2 6 13 14 anion", "5 17 19 21 25 29 rings", "5 18 20 22 26 30 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }