PC-Compounds ::= { { id { id cid 57394349 }, 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 }, element { cl, s, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 31, 21, 24, 17, 23, 49, 23, 11, 12, 14, 13, 17, 41, 22, 24, 10, 11, 13, 32, 12, 33, 34, 35, 36, 37, 38, 39, 40, 15, 16, 18, 42, 19, 43, 21, 20, 23, 20, 44, 45, 22, 25, 26, 46, 47, 48, 27, 28, 29, 50, 30, 51, 31, 52, 31, 53 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 13, 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 }, conformers { { x { { -72065, 10, -4 }, { -24481, 10, -4 }, { -7931, 10, -4 }, { 46928, 10, -4 }, { 27155, 10, -4 }, { 40023, 10, -4 }, { -915, 10, -4 }, { -42402, 10, -4 }, { 22817, 10, -4 }, { 36169, 10, -4 }, { 25918, 10, -4 }, { 4634, 10, -3 }, { 11413, 10, -4 }, { 46533, 10, -4 }, { 39645, 10, -4 }, { 60008, 10, -4 }, { -9731, 10, -4 }, { 46231, 10, -4 }, { 66594, 10, -4 }, { 59707, 10, -4 }, { -21944, 10, -4 }, { -32469, 10, -4 }, { 39051, 10, -4 }, { -39248, 10, -4 }, { -33985, 10, -4 }, { -47207, 10, -4 }, { -45362, 10, -4 }, { -56737, 10, -4 }, { -53048, 10, -4 }, { -64424, 10, -4 }, { -6258, 10, -3 }, { 20458, 10, -4 }, { 36967, 10, -4 }, { 37718, 10, -4 }, { 24516, 10, -4 }, { 19399, 10, -4 }, { 55815, 10, -4 }, { 47985, 10, -4 }, { 13384, 10, -4 }, { 10182, 10, -4 }, { -3162, 10, -4 }, { 29176, 10, -4 }, { 6573, 10, -3 }, { 77082, 10, -4 }, { 65219, 10, -4 }, { -34226, 10, -4 }, { -43305, 10, -4 }, { -25725, 10, -4 }, { 41995, 10, -4 }, { -38319, 10, -4 }, { -58335, 10, -4 }, { -5155, 10, -3 }, { -71809, 10, -4 } }, y { { -4305, 10, -3 }, { 7482, 10, -4 }, { 41148, 10, -4 }, { -48131, 10, -4 }, { -38796, 10, -4 }, { 10994, 10, -4 }, { 24913, 10, -4 }, { 15616, 10, -4 }, { 26861, 10, -4 }, { 33291, 10, -4 }, { 1187, 10, -3 }, { 24158, 10, -4 }, { 31227, 10, -4 }, { -805, 10, -4 }, { -12914, 10, -4 }, { -634, 10, -4 }, { 30469, 10, -4 }, { -24854, 10, -4 }, { -12575, 10, -4 }, { -24686, 10, -4 }, { 22557, 10, -4 }, { 25202, 10, -4 }, { -37483, 10, -4 }, { 582, 10, -3 }, { 37192, 10, -4 }, { -603, 10, -3 }, { -1365, 10, -3 }, { -986, 10, -3 }, { -25098, 10, -4 }, { -21308, 10, -4 }, { -28926, 10, -4 }, { 29304, 10, -4 }, { 4365, 10, -3 }, { 3316, 10, -3 }, { 8068, 10, -4 }, { 6366, 10, -4 }, { 24531, 10, -4 }, { 27251, 10, -4 }, { 28563, 10, -4 }, { 42105, 10, -4 }, { 15948, 10, -4 }, { -13301, 10, -4 }, { 8565, 10, -4 }, { -12441, 10, -4 }, { -33742, 10, -4 }, { 46278, 10, -4 }, { 36791, 10, -4 }, { 3796, 10, -3 }, { -56596, 10, -4 }, { -11081, 10, -4 }, { -4102, 10, -4 }, { -30913, 10, -4 }, { -24177, 10, -4 } }, z { { -6484, 10, -4 }, { -6103, 10, -4 }, { 4474, 10, -4 }, { 5137, 10, -4 }, { -1073, 10, -4 }, { -2472, 10, -4 }, { -10542, 10, -4 }, { 10659, 10, -4 }, { -5262, 10, -4 }, { -8882, 10, -4 }, { -6224, 10, -4 }, { -2069, 10, -4 }, { -14282, 10, -4 }, { 433, 10, -4 }, { -235, 10, -4 }, { 4033, 10, -4 }, { -132, 10, -3 }, { 2698, 10, -4 }, { 6967, 10, -4 }, { 63, 10, -2 }, { 1671, 10, -4 }, { 10181, 10, -4 }, { 1994, 10, -4 }, { 2479, 10, -4 }, { 18685, 10, -4 }, { 307, 10, -4 }, { -11231, 10, -4 }, { 9744, 10, -4 }, { -13332, 10, -4 }, { 7644, 10, -4 }, { -3895, 10, -4 }, { 5193, 10, -4 }, { -5454, 10, -4 }, { -19744, 10, -4 }, { -16411, 10, -4 }, { 652, 10, -4 }, { -7548, 10, -4 }, { 8315, 10, -4 }, { -24725, 10, -4 }, { -13803, 10, -4 }, { -1476, 10, -3 }, { -3105, 10, -4 }, { 4757, 10, -4 }, { 9789, 10, -4 }, { 8668, 10, -4 }, { 12587, 10, -4 }, { 24418, 10, -4 }, { 25824, 10, -4 }, { 4631, 10, -4 }, { -19084, 10, -4 }, { 18828, 10, -4 }, { -22394, 10, -4 }, { 15086, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BC4AD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 848567, 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 { 5588, 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 { "10075450 59 18056777450731815095", "10556698 54 12036028948250904775", "10571361 74 18268429208229368567", "10622 236 18410571808062351365", "10928967 22 17684379356272127154", "11146346 40 17262689567447877975", "11146346 77 17472132260173118731", "11409948 35 18192147321653512447", "117089 54 18410580612545296339", "12107183 9 18123762945479106169", "13553639 21 18260835886138662947", "1361 2 18336265764179662674", "13989917 61 18262801915891893427", "14347332 77 18411138052313652417", "14950920 106 17917709059254401840", "15019793 15 18193272993024794154", "15250474 111 18412267207452388068", "15264996 154 18337405893625056718", "15320467 1 18409450306065317994", "15361156 5 17896900780371447612", "15419008 145 18265038156041385570", "15475509 35 18199748231453538025", "15569901 51 18193837269875709675", "16728300 4 18342174505840297623", "16993427 108 18057882632037206823", "17492 89 18409448051254479636", "19301676 85 17759229701239113951", "19301679 30 18411991277921638585", "19303781 99 17387703700275105218", "19315092 285 18131072670705353480", "19319366 153 17835242624601212925", "19841028 212 18263359343070616971", "20028762 73 18411136952870615998", "21197605 99 18411698820777433522", "24893989 43 17841725302625281934", "260245 28 18196649812061060623", "373842 8 18336549437911077619", "3886686 26 17910685258774599365", "4435113 14 17387992012565613875", "4756088 132 17757823434310423866", "50009960 94 17896300464503193282", "50080093 196 18262237699039145243", "5104073 3 18202568367083610968", "56633871 153 18193285091551859209", "6058803 2 18265638570135147541", "6201320 221 18196919171546673671", "6201320 77 17534651458248687299", "6201460 15 18339080389087405603", "6431902 208 18408600336147095478", "7970288 3 18339640169918594223", "9555976 147 17917440774385559665", "96874 4 18339358673329968599" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61113, 10, -2 }, { 2, 10, 1 }, { 698, 10, -2 }, { 118, 10, -2 }, { 735, 10, -2 }, { 236, 10, -2 }, { 6, 10, -2 }, { 2345, 10, -2 }, { 188, 10, -2 }, { -81, 10, -2 }, { 33, 10, -2 }, { 108, 10, -2 }, { -63, 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 { 1304711, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3426, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 76, 112, 8, 82, 46, 64, 142, 108, 159, 68, 75, 34, 52, 73, 49, 78, 118, 80, 43, 61, 67, 97, 126, 127, 71, 32, 42, 117, 60, 123, 155, 103, 162, 91, 51, 136, 19, 134, 81, 137, 163, 11, 83, 26, 141, 140, 69, 115, 156, 30, 154, 22, 121, 105, 85, 148, 40, 101, 147, 37, 87, 54, 18, 98, 153, 100, 133, 143, 119, 5, 99, 88, 104, 166, 109, 70, 132, 114, 90, 157, 165, 95, 79, 122, 158, 20, 25, 151, 124, 14, 113, 38, 161, 96, 144, 21, 57, 138, 24, 128, 94, 55, 58, 120, 110, 89, 84, 59, 72, 13, 93, 131, 41, 2, 7, 66, 139, 44, 74, 9, 33, 146, 62, 15, 28, 77, 107, 86, 23, 130, 50, 160, 65, 6, 63, 36, 56, 164, 125, 145, 111, 45, 106, 102, 35, 31, 12, 39, 10, 152, 149, 3, 129, 29, 27, 92, 47, 53, 116, 150, 17, 135, 16, 4, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "11 0.37", "12 0.37", "13 0.3", "14 0.1", "15 -0.15", "16 -0.15", "17 0.71", "18 0.09", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.05", "22 0.05", "23 0.63", "24 0.33", "25 0.18", "26 0.05", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.18", "4 -0.65", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.5", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.84", "7 -0.73", "8 -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 { 8, 10, 0 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "3 4 5 23 anion", "5 2 8 21 22 24 rings", "5 6 9 10 11 12 rings", "6 14 15 16 18 19 20 rings", "6 26 27 28 29 30 31 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 2 } } }