PC-Compounds ::= { { id { id cid 91670 }, 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, 67, 68, 69, 70 }, element { f, f, o, o, o, o, o, c, c, c, c, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 11, 20, 16, 57, 22, 27, 30, 29, 30, 9, 12, 14, 19, 10, 13, 35, 11, 18, 36, 16, 17, 15, 22, 37, 15, 38, 39, 16, 40, 41, 23, 42, 43, 21, 24, 25, 20, 44, 45, 46, 47, 48, 21, 49, 26, 27, 50, 51, 52, 53, 54, 55, 28, 56, 29, 58, 59, 60, 29, 61, 31, 32, 62, 63, 33, 64, 65, 34, 66, 67, 68, 69, 70 }, order { single, single, single, single, double, single, single, 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, double, 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, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 14, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 13, bottom 10, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 18, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 16, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 22, bottom 15, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 12, top 13, bottom 23, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 14, bottom 11, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 11, top 21, bottom 24, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 18, bottom 21, below 49, parity clockwise, 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, 67, 68, 69, 70 }, conformers { { x { { 24617, 10, -4 }, { 57971, 10, -4 }, { 975, 10, -3 }, { -32232, 10, -4 }, { -4873, 10, -3 }, { 6897, 10, -3 }, { -54079, 10, -4 }, { -3092, 10, -4 }, { 9642, 10, -4 }, { 22504, 10, -4 }, { 23798, 10, -4 }, { -13648, 10, -4 }, { 6338, 10, -4 }, { -2097, 10, -4 }, { -8738, 10, -4 }, { 10828, 10, -4 }, { 37341, 10, -4 }, { 3472, 10, -3 }, { -5486, 10, -4 }, { 47841, 10, -4 }, { 48786, 10, -4 }, { -27658, 10, -4 }, { -11241, 10, -4 }, { 38401, 10, -4 }, { 38795, 10, -4 }, { 58868, 10, -4 }, { -35736, 10, -4 }, { 48804, 10, -4 }, { 59643, 10, -4 }, { -57072, 10, -4 }, { -70496, 10, -4 }, { -80301, 10, -4 }, { -9368, 10, -3 }, { -103331, 10, -4 }, { 10492, 10, -4 }, { 22026, 10, -4 }, { -13507, 10, -4 }, { 8057, 10, -4 }, { 12499, 10, -4 }, { -2349, 10, -4 }, { -10763, 10, -4 }, { -13755, 10, -4 }, { 11306, 10, -4 }, { 34093, 10, -4 }, { 34869, 10, -4 }, { -14025, 10, -4 }, { 3079, 10, -4 }, { -7609, 10, -4 }, { 48696, 10, -4 }, { -7727, 10, -4 }, { -6011, 10, -4 }, { -21932, 10, -4 }, { 48712, 10, -4 }, { 35406, 10, -4 }, { 32263, 10, -4 }, { 31221, 10, -4 }, { 1826, 10, -4 }, { 66778, 10, -4 }, { -30704, 10, -4 }, { -36391, 10, -4 }, { 49266, 10, -4 }, { -68881, 10, -4 }, { -74572, 10, -4 }, { -81883, 10, -4 }, { -75983, 10, -4 }, { -98179, 10, -4 }, { -92098, 10, -4 }, { -105373, 10, -4 }, { -9926, 10, -3 }, { -112837, 10, -4 } }, y { { -5547, 10, -4 }, { 19731, 10, -4 }, { -14901, 10, -4 }, { 22621, 10, -4 }, { 3558, 10, -4 }, { -25394, 10, -4 }, { -14523, 10, -4 }, { 8896, 10, -4 }, { 15894, 10, -4 }, { 10476, 10, -4 }, { -4792, 10, -4 }, { 16813, 10, -4 }, { 3075, 10, -3 }, { -5993, 10, -4 }, { 31522, 10, -4 }, { -12684, 10, -4 }, { -10902, 10, -4 }, { 18311, 10, -4 }, { 10591, 10, -4 }, { 12531, 10, -4 }, { -2154, 10, -4 }, { 15181, 10, -4 }, { 38967, 10, -4 }, { -1127, 10, -3 }, { -25318, 10, -4 }, { -6885, 10, -4 }, { 394, 10, -3 }, { -30054, 10, -4 }, { -21136, 10, -4 }, { -6266, 10, -4 }, { -5312, 10, -4 }, { -15868, 10, -4 }, { -15022, 10, -4 }, { -25759, 10, -4 }, { 13981, 10, -4 }, { 11829, 10, -4 }, { 13595, 10, -4 }, { 34271, 10, -4 }, { 36884, 10, -4 }, { -7051, 10, -4 }, { -11416, 10, -4 }, { 37158, 10, -4 }, { -2255, 10, -3 }, { 28806, 10, -4 }, { 18486, 10, -4 }, { 455, 10, -3 }, { 7537, 10, -4 }, { 20958, 10, -4 }, { 13989, 10, -4 }, { 49314, 10, -4 }, { 34222, 10, -4 }, { 39191, 10, -4 }, { -1329, 10, -3 }, { -1839, 10, -4 }, { -19191, 10, -4 }, { -32431, 10, -4 }, { -20315, 10, -4 }, { -453, 10, -4 }, { -5552, 10, -4 }, { 5727, 10, -4 }, { -40501, 10, -4 }, { -662, 10, -3 }, { 4695, 10, -4 }, { -14568, 10, -4 }, { -25863, 10, -4 }, { -5155, 10, -4 }, { -16163, 10, -4 }, { -24727, 10, -4 }, { -35765, 10, -4 }, { -2496, 10, -3 } }, z { { -1237, 10, -3 }, { -823, 10, -4 }, { 18984, 10, -4 }, { 9176, 10, -4 }, { -113, 10, -4 }, { -16533, 10, -4 }, { -1341, 10, -3 }, { 355, 10, -3 }, { -1593, 10, -4 }, { 4787, 10, -4 }, { 1449, 10, -4 }, { -4547, 10, -4 }, { -312, 10, -4 }, { -206, 10, -4 }, { -3779, 10, -4 }, { 5006, 10, -4 }, { 683, 10, -3 }, { -281, 10, -4 }, { 18778, 10, -4 }, { 483, 10, -3 }, { 1509, 10, -4 }, { 513, 10, -4 }, { -16859, 10, -4 }, { 22251, 10, -4 }, { 2167, 10, -4 }, { -5988, 10, -4 }, { -5619, 10, -4 }, { -5315, 10, -4 }, { -9804, 10, -4 }, { -4895, 10, -4 }, { 1991, 10, -4 }, { -3092, 10, -4 }, { 4242, 10, -4 }, { -522, 10, -4 }, { -12424, 10, -4 }, { 1564, 10, -3 }, { -15054, 10, -4 }, { 9926, 10, -4 }, { -697, 10, -3 }, { -11129, 10, -4 }, { 3734, 10, -4 }, { 4177, 10, -4 }, { 254, 10, -4 }, { 284, 10, -3 }, { -11262, 10, -4 }, { 22056, 10, -4 }, { 24819, 10, -4 }, { 21577, 10, -4 }, { 15646, 10, -4 }, { -16134, 10, -4 }, { -25231, 10, -4 }, { -19205, 10, -4 }, { 25448, 10, -4 }, { 26915, 10, -4 }, { 26674, 10, -4 }, { 5388, 10, -4 }, { 20539, 10, -4 }, { -9691, 10, -4 }, { -3651, 10, -4 }, { -16407, 10, -4 }, { -816, 10, -3 }, { 12749, 10, -4 }, { 177, 10, -4 }, { -13871, 10, -4 }, { -173, 10, -3 }, { 2647, 10, -4 }, { 15029, 10, -4 }, { -11227, 10, -4 }, { 1254, 10, -4 }, { 4842, 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 "0001661600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 9189, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50848, 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 { "10299344 5 18202003261836581259", "10366900 7 17749681675549846552", "11497681 19 18341896281689716356", "117089 54 17912932673538374918", "12422481 6 17561076986611614127", "12522641 24 17631449140983365833", "12592606 108 18342171212107069079", "12623949 98 18130795507785864454", "13248334 5 18051693536672085097", "13617811 41 18041284352590731836", "13685833 64 18408884066883541163", "13690498 29 18263081015830103061", "13782708 43 17988353776275412839", "14347332 77 18265048033937618692", "15082195 135 18115321084964950204", "15320294 125 17703789250445141783", "15361156 5 18042986275782752964", "15721738 202 18130787875966420641", "16728433 281 16010408191315583543", "16991971 28 18408610275345165663", "17134984 74 17894625963548318819", "17492 89 18192705640581727090", "18335252 98 18343018904668114216", "19301679 30 18202289074582412021", "20028762 73 18341327795376257270", "20554085 129 11097857436252006741", "20721686 146 7925327638547402954", "21267235 1 18341615901839715839", "21344244 181 18408325497006348531", "22149856 69 18202286883795585753", "22393880 68 18044653097377864708", "22899556 105 18189900812232039034", "23522609 53 18055665925610825393", "23569917 315 18126570021353224462", "23569943 247 17550680907331541826", "255183 451 18334295396957595901", "2838139 119 8070035467299578891", "3918712 181 8430316814750655071", "404807 78 16515976977318354147", "439807 62 18187079577627830267", "4461854 278 17917435354343314167", "46194498 28 17313377994069240789", "5028188 123 18200046036164647684", "54039377 194 18342181055444163407", "57527295 17 17750797632312051912", "57676310 108 17845392006917226398", "57828716 16 17131846343611068211", "6058803 2 17100861933851615000", "70251023 43 18409167675699745712", "9962374 69 18267576000971791951" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65581, 10, -2 }, { 2198, 10, -2 }, { 379, 10, -2 }, { 132, 10, -2 }, { 5751, 10, -2 }, { 177, 10, -2 }, { -31, 10, -2 }, { -2418, 10, -2 }, { 349, 10, -2 }, { -79, 10, -2 }, { 112, 10, -2 }, { -105, 10, -2 }, { -19, 10, -2 }, { 91, 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 { 1394825, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3664, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 28, 15, 39, 10, 30, 3, 29, 25, 12, 5, 35, 8, 23, 21, 14, 20, 16, 33, 32, 13, 38, 34, 6, 26, 37, 11, 17, 22, 27, 19, 7, 31, 36, 18, 2, 24, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.34", "11 0.34", "12 0.06", "16 0.28", "17 0.28", "2 -0.34", "20 0.48", "21 -0.28", "22 0.45", "25 -0.29", "26 -0.14", "27 0.34", "28 -0.14", "29 0.54", "3 -0.68", "30 0.66", "31 0.06", "4 -0.57", "5 -0.43", "56 0.15", "57 0.4", "58 0.15", "6 -0.57", "61 0.15", "7 -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 { 84, 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 3 acceptor", "1 3 donor", "1 34 hydrophobe", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "5 8 9 12 13 15 rings", "6 10 11 17 18 20 21 rings", "6 17 21 25 26 28 29 rings", "6 8 9 10 11 14 16 rings" } } }, count { heavy-atom 34, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }