PC-Compounds ::= { { id { id cid 70599591 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21 }, aid2 { 7, 16, 20, 21, 41, 5, 6, 7, 22, 9, 23, 24, 10, 11, 8, 12, 13, 25, 26, 27, 14, 28, 15, 29, 17, 30, 18, 31, 19, 32, 19, 33, 17, 18, 34, 35, 36, 21, 37, 38, 39, 40 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 22, 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 }, conformers { { x { { 13955, 10, -4 }, { -41238, 10, -4 }, { -67945, 10, -4 }, { 21527, 10, -4 }, { 31035, 10, -4 }, { 29146, 10, -4 }, { 11171, 10, -4 }, { -2682, 10, -4 }, { 23726, 10, -4 }, { 34048, 10, -4 }, { 31234, 10, -4 }, { -4912, 10, -4 }, { -13411, 10, -4 }, { 41039, 10, -4 }, { 38224, 10, -4 }, { -28595, 10, -4 }, { -17868, 10, -4 }, { -26366, 10, -4 }, { 43128, 10, -4 }, { -51875, 10, -4 }, { -63339, 10, -4 }, { 16036, 10, -4 }, { 37976, 10, -4 }, { 37209, 10, -4 }, { 30976, 10, -4 }, { 17205, 10, -4 }, { 1766, 10, -3 }, { 32488, 10, -4 }, { 27786, 10, -4 }, { 3154, 10, -4 }, { -11858, 10, -4 }, { 4486, 10, -3 }, { 39893, 10, -4 }, { -19547, 10, -4 }, { -34398, 10, -4 }, { 48581, 10, -4 }, { -48807, 10, -4 }, { -55169, 10, -4 }, { -7163, 10, -3 }, { -60015, 10, -4 }, { -75259, 10, -4 } }, y { { -19789, 10, -4 }, { 7509, 10, -4 }, { 15716, 10, -4 }, { -9641, 10, -4 }, { -21622, 10, -4 }, { 305, 10, -3 }, { -1294, 10, -3 }, { -7542, 10, -4 }, { -3456, 10, -3 }, { 11207, 10, -4 }, { 6548, 10, -4 }, { 4642, 10, -4 }, { -1467, 10, -3 }, { 22862, 10, -4 }, { 18203, 10, -4 }, { 2572, 10, -4 }, { 97, 10, -2 }, { -9613, 10, -4 }, { 26359, 10, -4 }, { -1978, 10, -4 }, { 3985, 10, -4 }, { -8093, 10, -4 }, { -19268, 10, -4 }, { -23299, 10, -4 }, { -42397, 10, -4 }, { -332, 10, -2 }, { -38195, 10, -4 }, { 8581, 10, -4 }, { 419, 10, -4 }, { 10532, 10, -4 }, { -24173, 10, -4 }, { 29211, 10, -4 }, { 20909, 10, -4 }, { 19205, 10, -4 }, { -15344, 10, -4 }, { 35427, 10, -4 }, { -11226, 10, -4 }, { -418, 10, -3 }, { -3107, 10, -4 }, { 6865, 10, -4 }, { 19289, 10, -4 } }, z { { 145, 10, -2 }, { 374, 10, -4 }, { -1628, 10, -4 }, { -6189, 10, -4 }, { -8422, 10, -4 }, { -2773, 10, -4 }, { 4669, 10, -4 }, { 3525, 10, -4 }, { -11806, 10, -4 }, { -12971, 10, -4 }, { 10567, 10, -4 }, { -289, 10, -3 }, { 888, 10, -3 }, { -9829, 10, -4 }, { 13709, 10, -4 }, { 1409, 10, -4 }, { -3948, 10, -4 }, { 7822, 10, -4 }, { 351, 10, -3 }, { -285, 10, -4 }, { -8224, 10, -4 }, { -15578, 10, -4 }, { -16589, 10, -4 }, { 496, 10, -4 }, { -14238, 10, -4 }, { -20492, 10, -4 }, { -3468, 10, -4 }, { -234, 10, -2 }, { 18823, 10, -4 }, { -711, 10, -3 }, { 13921, 10, -4 }, { -1777, 10, -3 }, { 24095, 10, -4 }, { -894, 10, -3 }, { 12357, 10, -4 }, { 5958, 10, -4 }, { -5325, 10, -4 }, { 9934, 10, -4 }, { -9009, 10, -4 }, { -18247, 10, -4 }, { -6947, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043543A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 637748, 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 { 35525, 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 { "10498660 4 18269563899875951424", "12730499 353 18342748450076643634", "13533116 47 18272374122921185487", "13540713 4 18189075198989339531", "13955234 65 18343304730072760242", "14170010 4 18343017762539330762", "14461889 52 18040721415716780619", "14528608 73 18201437004251939949", "15081414 286 18335432261520487757", "17844677 252 18199192798204184449", "1813 80 16985768411421490918", "20369508 70 18189614930449759106", "20645477 70 18339925922166053167", "20715895 44 17822280276368911101", "21304303 282 17199359815195422958", "21304303 94 15554457309638229300", "21452121 103 18409162199610824170", "21524375 3 18265050413692489594", "21618674 25 18411697729116632048", "21618674 68 18410014312279377325", "22149856 69 18116176449540229993", "22182313 1 18043273364656110275", "23081809 10 12901555629135142285", "23557571 272 17970366985863617587", "23559900 14 18261404329396472238", "239999 70 18336266747505880511", "312423 11 17702960123101736635", "3472631 163 17822292456384238556", "34797466 226 17418097671826380709", "34934 24 18336542806902890095", "42630746 31 18334009484709487957", "4340502 62 18040434404273854867", "465052 167 9439407955815622801", "474 4 18260270784458229512", "495365 180 18272086110972757586", "5104073 3 18040437668696777449", "59755656 215 18335704919123882014", "6025842 7 18272933803967093222", "6327066 14 18194119849038245588", "70251023 43 18125447414514289211", "7364860 26 18342178822097962366", "7808743 9 17762903569331182056", "960060 61 13183021855905939169" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41456, 10, -2 }, { 1226, 10, -2 }, { 291, 10, -2 }, { 122, 10, -2 }, { 2191, 10, -2 }, { 145, 10, -2 }, { 9, 10, -2 }, { -838, 10, -2 }, { -221, 10, -2 }, { -424, 10, -2 }, { -52, 10, -2 }, { -99, 10, -2 }, { 12, 10, -2 }, { 107, 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 { 870465, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2332, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 126, 98, 87, 114, 70, 125, 102, 53, 199, 146, 154, 30, 144, 12, 202, 135, 141, 148, 100, 80, 201, 186, 152, 79, 180, 192, 85, 179, 127, 91, 161, 58, 124, 138, 156, 52, 200, 35, 65, 46, 129, 61, 149, 120, 56, 195, 104, 44, 143, 163, 69, 118, 83, 71, 6, 187, 62, 3, 122, 15, 142, 172, 177, 123, 162, 182, 193, 198, 184, 147, 185, 51, 111, 43, 82, 67, 74, 150, 165, 115, 78, 92, 191, 73, 110, 181, 10, 88, 19, 131, 96, 175, 169, 130, 11, 196, 194, 57, 16, 168, 133, 40, 39, 31, 49, 153, 151, 107, 14, 26, 68, 117, 60, 158, 34, 170, 167, 171, 42, 18, 164, 145, 197, 37, 86, 77, 32, 76, 48, 101, 155, 116, 134, 50, 2, 166, 13, 137, 23, 84, 64, 119, 21, 203, 72, 55, 176, 189, 112, 174, 41, 121, 24, 190, 105, 106, 139, 178, 25, 90, 159, 95, 136, 99, 17, 108, 160, 59, 94, 22, 33, 89, 9, 36, 113, 128, 66, 7, 103, 45, 97, 188, 173, 29, 8, 38, 4, 81, 54, 183, 5, 63, 47, 157, 132, 28, 140, 75, 27, 109, 20, 93 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "21 0.28", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 0.2", "41 0.4", "6 -0.14", "7 0.42", "8 0.09" } }, { 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 { 7, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 9 hydrophobe", "6 6 10 11 14 15 19 rings", "6 8 12 13 16 17 18 rings" } } }, count { heavy-atom 21, 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 } } }