PC-Compounds ::= { { id { id cid 49792726 }, 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, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 23, 24 }, aid2 { 11, 8, 9, 12, 11, 14, 36, 20, 22, 23, 23, 24, 7, 8, 10, 11, 9, 25, 26, 27, 28, 29, 30, 31, 32, 33, 13, 34, 35, 15, 16, 17, 37, 38, 18, 39, 19, 40, 21, 41, 42, 20, 43, 20, 44, 45, 46, 47, 24, 48, 49, 50 }, order { double, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 10, below 11, 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 { { -47157, 10, -4 }, { -8736, 10, -4 }, { -5281, 10, -3 }, { 5418, 10, -3 }, { 74765, 10, -4 }, { -31206, 10, -4 }, { -23923, 10, -4 }, { -21842, 10, -4 }, { -11303, 10, -4 }, { -33714, 10, -4 }, { -44497, 10, -4 }, { 1066, 10, -4 }, { 15155, 10, -4 }, { -66054, 10, -4 }, { 23449, 10, -4 }, { 19912, 10, -4 }, { -76759, 10, -4 }, { 36499, 10, -4 }, { 32963, 10, -4 }, { 41256, 10, -4 }, { -77554, 10, -4 }, { 60134, 10, -4 }, { 63346, 10, -4 }, { 7283, 10, -3 }, { -29696, 10, -4 }, { -2114, 10, -3 }, { -24416, 10, -4 }, { -21771, 10, -4 }, { -307, 10, -3 }, { -13265, 10, -4 }, { -24269, 10, -4 }, { -39641, 10, -4 }, { -39074, 10, -4 }, { -925, 10, -4 }, { 426, 10, -4 }, { -49608, 10, -4 }, { -67988, 10, -4 }, { -6618, 10, -3 }, { 19864, 10, -4 }, { 13579, 10, -4 }, { -86487, 10, -4 }, { -74794, 10, -4 }, { 42455, 10, -4 }, { 36085, 10, -4 }, { -68307, 10, -4 }, { -79423, 10, -4 }, { -85738, 10, -4 }, { 5545, 10, -3 }, { 61607, 10, -4 }, { 80675, 10, -4 } }, y { { -15193, 10, -4 }, { -428, 10, -3 }, { 3244, 10, -4 }, { 3351, 10, -4 }, { 3993, 10, -4 }, { 2427, 10, -4 }, { 4799, 10, -4 }, { -6849, 10, -4 }, { -3709, 10, -4 }, { 1563, 10, -3 }, { -4245, 10, -4 }, { -14464, 10, -4 }, { -9749, 10, -4 }, { -1055, 10, -4 }, { -16792, 10, -4 }, { 1666, 10, -4 }, { 3597, 10, -4 }, { -12425, 10, -4 }, { 6034, 10, -4 }, { -1011, 10, -4 }, { 18758, 10, -4 }, { 143, 10, -2 }, { -2517, 10, -4 }, { 14489, 10, -4 }, { 1963, 10, -4 }, { 15353, 10, -4 }, { -17456, 10, -4 }, { -4534, 10, -4 }, { 891, 10, -4 }, { -13649, 10, -4 }, { 20308, 10, -4 }, { 14034, 10, -4 }, { 22937, 10, -4 }, { -23957, 10, -4 }, { -16736, 10, -4 }, { 1213, 10, -3 }, { 2967, 10, -4 }, { -11988, 10, -4 }, { -25691, 10, -4 }, { 7224, 10, -4 }, { -261, 10, -4 }, { -577, 10, -4 }, { -18314, 10, -4 }, { 14961, 10, -4 }, { 2298, 10, -3 }, { 23296, 10, -4 }, { 21624, 10, -4 }, { 21046, 10, -4 }, { -1142, 10, -3 }, { 21647, 10, -4 } }, z { { 5241, 10, -4 }, { 4442, 10, -4 }, { -78, 10, -2 }, { -1338, 10, -4 }, { -9645, 10, -4 }, { 2594, 10, -4 }, { -10765, 10, -4 }, { 10469, 10, -4 }, { -9939, 10, -4 }, { 9916, 10, -4 }, { 352, 10, -4 }, { 7919, 10, -4 }, { 5479, 10, -4 }, { -11668, 10, -4 }, { -3248, 10, -4 }, { 11934, 10, -4 }, { -187, 10, -3 }, { -552, 10, -3 }, { 9663, 10, -4 }, { 936, 10, -4 }, { -787, 10, -4 }, { 4262, 10, -4 }, { -9613, 10, -4 }, { -1016, 10, -4 }, { -1963, 10, -3 }, { -11899, 10, -4 }, { 9349, 10, -4 }, { 2118, 10, -3 }, { -15497, 10, -4 }, { -14164, 10, -4 }, { 12929, 10, -4 }, { 19001, 10, -4 }, { 3762, 10, -4 }, { 277, 10, -3 }, { 18654, 10, -4 }, { -11518, 10, -4 }, { -21669, 10, -4 }, { -12346, 10, -4 }, { -8354, 10, -4 }, { 18801, 10, -4 }, { -5127, 10, -4 }, { 8077, 10, -4 }, { -12411, 10, -4 }, { 14974, 10, -4 }, { 3268, 10, -4 }, { -10572, 10, -4 }, { 5894, 10, -4 }, { 11278, 10, -4 }, { -15492, 10, -4 }, { 96, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C6D600000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 566766, 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 { 40596, 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 { "10 15 15140965062897172204", "10162869 55 15068623829583468043", "10299344 5 15195290836686827303", "106641 1 11241973698776392422", "11315181 36 18411423929911111217", "11524674 6 11312053271059173173", "11638347 137 13479127978213302160", "11796584 16 12463573989446369332", "12236239 1 16128381480168869450", "12596602 18 13623535688507270852", "12730499 353 18413393150841868018", "13533116 47 18263917748970063211", "13668630 136 15123790699397132525", "13673619 4 12247680469583883434", "13685833 64 10952051160790853782", "13885169 127 10952058844914978179", "14123256 10 18342175570337870133", "14251764 46 17132396120841639654", "14617045 38 13326859932955491196", "15183329 4 16702306754389904878", "15690457 1 8934993764211562825", "16994733 274 17822850875981125457", "18335252 98 18410859884768091715", "2026 5 12966590612147503596", "20281389 69 17676482857304110292", "21033648 29 18115862066181634168", "21150785 3 17775283871888798549", "21267235 1 12679462006290372555", "21521239 73 17131841950123527942", "21781051 124 14548448210981457125", "221357 26 17775282759735297672", "22224240 67 17022620887928979659", "23035841 295 14189580736763373494", "23198884 109 18060142041794208906", "23522609 53 11670948258563538610", "23559900 14 18340199787030037849", "23576562 1 17345173675721949621", "246663 6 14189575260854079647", "26918003 58 12035448345976160362", "28498 318 11384118535870981785", "300161 21 16877938330784731563", "3004659 81 15339115749672380642", "33532 11 10447934962149425988", "4073 2 18260271858316676755", "4325135 7 18201719556779872519", "445580 37 17917994937136735785", "5104073 3 14635413936671579789", "5758199 1 17967813838702128563", "59682541 35 17313391141006136353", "59682541 52 17131836460933471884", "59755656 520 17749383802056177602" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46812, 10, -2 }, { 2258, 10, -2 }, { 153, 10, -2 }, { 113, 10, -2 }, { 393, 10, -2 }, { 15, 10, -2 }, { 2, 10, -2 }, { 101, 10, -1 }, { 621, 10, -2 }, { -3, 10, -2 }, { -18, 10, -2 }, { 1, 10, -1 }, { -2, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 991836, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2666, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 58, 133, 132, 38, 89, 42, 114, 60, 67, 102, 101, 63, 88, 33, 70, 119, 84, 126, 62, 127, 96, 65, 83, 64, 29, 76, 57, 125, 9, 36, 95, 81, 49, 109, 40, 113, 80, 72, 53, 94, 123, 130, 77, 99, 52, 71, 111, 85, 32, 82, 50, 61, 105, 18, 79, 68, 74, 25, 20, 56, 122, 131, 66, 121, 87, 39, 69, 97, 7, 115, 47, 43, 104, 3, 120, 31, 44, 106, 117, 54, 100, 6, 75, 86, 35, 26, 4, 108, 27, 37, 59, 28, 112, 46, 21, 124, 13, 103, 8, 30, 129, 24, 34, 98, 90, 55, 19, 41, 48, 22, 93, 118, 128, 15, 107, 16, 2, 12, 45, 23, 110, 51, 17, 92, 116, 73, 11, 91, 14, 10, 1, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "11 0.57", "12 0.41", "13 -0.14", "14 0.3", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.02", "22 -0.3", "23 0.04", "24 0.08", "3 -0.73", "36 0.37", "39 0.15", "4 0.33", "40 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 0.06", "8 0.27", "9 0.27" } }, { 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 { "8", "1 1 acceptor", "1 2 cation", "1 21 hydrophobe", "1 3 donor", "3 4 5 23 cation", "5 2 6 7 8 9 rings", "5 4 5 22 23 24 rings", "6 13 15 16 18 19 20 rings" } } }, count { heavy-atom 24, 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 } } }