PC-Compounds ::= { { id { id cid 10109793 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 19, 13, 4, 5, 12, 6, 9, 26, 8, 10, 27, 7, 13, 28, 8, 11, 29, 30, 31, 10, 32, 33, 34, 35, 14, 15, 36, 37, 38, 16, 39, 17, 40, 18, 41, 18, 42, 20, 21, 22, 43, 44, 45, 23, 46, 24, 47, 25, 48, 25, 49, 50 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 6, bottom 9, below 26, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 8, bottom 10, below 27, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 13, below 28, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 11, below 29, 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 }, conformers { { x { { -17108, 10, -4 }, { -10518, 10, -4 }, { 19306, 10, -4 }, { 626, 10, -3 }, { 28793, 10, -4 }, { 5313, 10, -4 }, { 16733, 10, -4 }, { 30237, 10, -4 }, { 715, 10, -3 }, { 22095, 10, -4 }, { 17909, 10, -4 }, { 20056, 10, -4 }, { -816, 10, -3 }, { 15955, 10, -4 }, { 20932, 10, -4 }, { 1703, 10, -3 }, { 22012, 10, -4 }, { 20059, 10, -4 }, { -29975, 10, -4 }, { 21215, 10, -4 }, { -3325, 10, -3 }, { -38883, 10, -4 }, { -46096, 10, -4 }, { -51729, 10, -4 }, { -55336, 10, -4 }, { -2178, 10, -4 }, { 38682, 10, -4 }, { 6005, 10, -4 }, { 14491, 10, -4 }, { 34898, 10, -4 }, { 37241, 10, -4 }, { 3262, 10, -4 }, { 1518, 10, -4 }, { 24425, 10, -4 }, { 25293, 10, -4 }, { 12753, 10, -4 }, { 1825, 10, -3 }, { 29932, 10, -4 }, { 13581, 10, -4 }, { 2249, 10, -3 }, { 15468, 10, -4 }, { 24359, 10, -4 }, { 11479, 10, -4 }, { 24754, 10, -4 }, { 28394, 10, -4 }, { -26057, 10, -4 }, { -36073, 10, -4 }, { -48903, 10, -4 }, { -58923, 10, -4 }, { -65338, 10, -4 } }, y { { 5122, 10, -4 }, { 301, 10, -3 }, { 28305, 10, -4 }, { 2515, 10, -3 }, { 25691, 10, -4 }, { 9687, 10, -4 }, { 3193, 10, -4 }, { 10365, 10, -4 }, { 31332, 10, -4 }, { 31637, 10, -4 }, { -11801, 10, -4 }, { 42014, 10, -4 }, { 5545, 10, -4 }, { -20568, 10, -4 }, { -16667, 10, -4 }, { -34321, 10, -4 }, { -3042, 10, -3 }, { -39247, 10, -4 }, { 1343, 10, -4 }, { -53949, 10, -4 }, { -12034, 10, -4 }, { 11144, 10, -4 }, { -15804, 10, -4 }, { 7374, 10, -4 }, { -61, 10, -2 }, { 29288, 10, -4 }, { 30057, 10, -4 }, { 6136, 10, -4 }, { 4671, 10, -4 }, { 676, 10, -3 }, { 7844, 10, -4 }, { 41588, 10, -4 }, { 2585, 10, -3 }, { 26088, 10, -4 }, { 42012, 10, -4 }, { 43484, 10, -4 }, { 49635, 10, -4 }, { 43877, 10, -4 }, { -16888, 10, -4 }, { -9977, 10, -4 }, { -41096, 10, -4 }, { -34138, 10, -4 }, { -58105, 10, -4 }, { -59039, 10, -4 }, { -56195, 10, -4 }, { -19583, 10, -4 }, { 21629, 10, -4 }, { -26295, 10, -4 }, { 1493, 10, -3 }, { -9036, 10, -4 } }, z { { 8851, 10, -4 }, { -13521, 10, -4 }, { 9736, 10, -4 }, { 3588, 10, -4 }, { -1242, 10, -4 }, { 3427, 10, -4 }, { -4822, 10, -4 }, { -2281, 10, -4 }, { -10448, 10, -4 }, { -13652, 10, -4 }, { -2564, 10, -4 }, { 14725, 10, -4 }, { -1781, 10, -4 }, { -13197, 10, -4 }, { 1012, 10, -3 }, { -11128, 10, -4 }, { 12189, 10, -4 }, { 1565, 10, -4 }, { 4942, 10, -4 }, { 3778, 10, -4 }, { 5005, 10, -4 }, { 1163, 10, -4 }, { 1088, 10, -4 }, { -2751, 10, -4 }, { -2789, 10, -4 }, { 9243, 10, -4 }, { 561, 10, -4 }, { 13809, 10, -4 }, { -15481, 10, -4 }, { 6983, 10, -4 }, { -10351, 10, -4 }, { -10345, 10, -4 }, { -18048, 10, -4 }, { -22798, 10, -4 }, { -1519, 10, -3 }, { 22757, 10, -4 }, { 7075, 10, -4 }, { 19089, 10, -4 }, { -2314, 10, -3 }, { 18534, 10, -4 }, { -1948, 10, -3 }, { 22127, 10, -4 }, { 6559, 10, -4 }, { -5252, 10, -4 }, { 11739, 10, -4 }, { 8022, 10, -4 }, { 1196, 10, -4 }, { 1057, 10, -4 }, { -577, 10, -3 }, { -5838, 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 "009A436100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 751592, 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 { 25373, 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 { "10064457 181 17978229692498538628", "10090160 65 18195523929570391845", "1100329 8 18268143335543276026", "11135609 149 18047721885880930887", "11370993 70 18194118753525445297", "11421498 54 17274000032359077899", "11578080 2 17532081709604158669", "12107183 9 17981615858295699241", "12156800 1 11535204519786906114", "12293681 25 17830703514204512756", "12553582 1 17978812111480683787", "12788726 201 17616834135926256963", "13004483 165 17833824980476818739", "13083527 12 18263636265471521778", "13140716 1 18268140045023275352", "13533116 47 18410856560705451887", "13583140 156 18342736364808838789", "13681431 1 18337402530184777096", "138480 1 18265897964652444355", "13955234 65 18413110584832110147", "14844126 61 17109599666579175834", "14863182 85 18046358684519517717", "14866123 147 17906442578985357226", "14955137 171 18342171159886648130", "15250474 111 18200582705661934959", "15422964 175 18194391195927735786", "15927050 60 18050846917212884242", "17134984 74 17909245212798162391", "17138139 8 17124780014266017919", "17492 89 18411421692349830931", "20197701 30 18126000713691871256", "20567600 347 18191586569424854947", "20600515 1 17696754363457782281", "20645477 70 18411139160473016271", "20775438 99 17830407836551982117", "20832881 197 17973732372592928683", "21049683 118 17552329469474540168", "21120745 212 17838353882410060214", "21133410 32 16086775938478599930", "21421861 104 18338812112766066385", "21452121 199 18193555558711714154", "21796203 349 17978547215099179755", "22393880 68 18269562791874174389", "2255824 54 18336552714912485133", "23366157 5 18334584533733468783", "23558518 356 17620183673957259724", "23559900 14 18412538800136189945", "238 59 18264787612431806826", "283562 15 18268448854026841924", "3060560 45 18337396062201659716", "3091708 16 9288335023582742298", "314173 41 18265341607779751475", "3178227 256 18337122275168592000", "3421961 26 18338514132187825787", "4280585 95 18194126218158195334", "4409770 3 17036132498855608005", "463206 1 17899702258932657947", "495365 180 18339355396164628273", "59755656 520 17979909737802524364", "613672 6 17905308655552792711", "6442390 28 18050005789995092605", "6443956 14 18191870020271163871", "7097593 13 18341620252799803305", "7364860 26 18412547617155617097", "7399639 24 18192138516210361405", "81228 2 17403730056674675080", "8272917 22 18411143558461570109", "9658208 31 17764596808173171332", "9709674 26 18335708252071738339", "9777508 108 17547571938553386024", "9981440 41 18048874384303712915" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49777, 10, -2 }, { 792, 10, -2 }, { 636, 10, -2 }, { 121, 10, -2 }, { 1669, 10, -2 }, { 349, 10, -2 }, { -6, 10, -2 }, { 197, 10, -2 }, { 3, 10, -2 }, { -923, 10, -2 }, { 8, 10, -1 }, { -7, 10, -1 }, { -31, 10, -2 }, { 1, 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 { 1082657, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 271, 10, 0 } } } } }, 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, 95, 72, 149, 148, 46, 112, 86, 145, 102, 120, 6, 59, 50, 113, 132, 73, 75, 21, 41, 103, 134, 65, 140, 144, 146, 34, 22, 115, 101, 78, 18, 87, 99, 106, 137, 54, 150, 88, 3, 118, 12, 94, 24, 60, 107, 136, 110, 111, 16, 52, 29, 57, 71, 15, 98, 17, 26, 69, 143, 153, 108, 4, 125, 116, 90, 83, 104, 139, 55, 20, 76, 142, 100, 89, 124, 23, 152, 91, 63, 70, 96, 58, 5, 31, 32, 141, 67, 133, 126, 157, 80, 135, 25, 14, 37, 93, 138, 27, 147, 92, 19, 9, 123, 28, 39, 85, 127, 33, 48, 40, 155, 97, 64, 61, 114, 49, 10, 43, 44, 81, 128, 77, 45, 42, 151, 74, 51, 11, 156, 35, 119, 130, 38, 36, 53, 79, 47, 68, 109, 121, 2, 129, 154, 30, 62, 82, 7, 66, 131, 8, 105, 84, 122, 13, 117, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.23", "11 -0.14", "12 0.27", "13 0.66", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.08", "2 -0.57", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.81", "39 0.15", "4 0.27", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.27", "50 0.15", "6 0.06", "7 0.14" } }, { 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 { 52, 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 2 acceptor", "1 3 cation", "6 11 14 15 16 17 18 rings", "6 19 21 22 23 24 25 rings", "8 3 4 5 6 7 8 9 10 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }