PC-Compounds ::= { { id { id cid 69653593 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 19 }, aid2 { 7, 36, 10, 12, 18, 5, 6, 20, 21, 7, 22, 23, 8, 24, 25, 10, 26, 9, 27, 28, 11, 29, 30, 31, 32, 33, 34, 35, 13, 14, 16, 37, 17, 38, 16, 17, 18, 39, 40, 19, 41, 42, 43 }, order { 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, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 10, below 26, 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 }, conformers { { x { { 15621, 10, -4 }, { -7198, 10, -4 }, { -60985, 10, -4 }, { 41441, 10, -4 }, { 28125, 10, -4 }, { 52755, 10, -4 }, { 16573, 10, -4 }, { 66373, 10, -4 }, { 778, 10, -2 }, { 3182, 10, -4 }, { 9119, 10, -3 }, { -19786, 10, -4 }, { -28838, 10, -4 }, { -2355, 10, -3 }, { -45416, 10, -4 }, { -41653, 10, -4 }, { -36365, 10, -4 }, { -58773, 10, -4 }, { -70498, 10, -4 }, { 40624, 10, -4 }, { 43883, 10, -4 }, { 29018, 10, -4 }, { 25936, 10, -4 }, { 50309, 10, -4 }, { 53474, 10, -4 }, { 18704, 10, -4 }, { 65815, 10, -4 }, { 68584, 10, -4 }, { 75972, 10, -4 }, { 78215, 10, -4 }, { 3748, 10, -4 }, { 1251, 10, -4 }, { 91204, 10, -4 }, { 93442, 10, -4 }, { 99223, 10, -4 }, { 8172, 10, -4 }, { -25945, 10, -4 }, { -16912, 10, -4 }, { -48454, 10, -4 }, { -39157, 10, -4 }, { -71435, 10, -4 }, { -6916, 10, -3 }, { -79677, 10, -4 } }, y { { 1279, 10, -3 }, { 1141, 10, -3 }, { -19928, 10, -4 }, { 4033, 10, -4 }, { -2169, 10, -4 }, { -6266, 10, -4 }, { 7885, 10, -4 }, { -545, 10, -4 }, { -10637, 10, -4 }, { 1727, 10, -4 }, { -4274, 10, -4 }, { 673, 10, -3 }, { 14722, 10, -4 }, { -6022, 10, -4 }, { -2793, 10, -4 }, { 9961, 10, -4 }, { -10783, 10, -4 }, { -7761, 10, -4 }, { 1922, 10, -4 }, { 7933, 10, -4 }, { 125, 10, -2 }, { -5997, 10, -4 }, { -10707, 10, -4 }, { -14682, 10, -4 }, { -10323, 10, -4 }, { 16528, 10, -4 }, { 3128, 10, -4 }, { 8142, 10, -4 }, { -19114, 10, -4 }, { -14595, 10, -4 }, { -2008, 10, -4 }, { -6645, 10, -4 }, { -442, 10, -4 }, { 4022, 10, -4 }, { -11655, 10, -4 }, { 19035, 10, -4 }, { 24651, 10, -4 }, { -1245, 10, -3 }, { 16346, 10, -4 }, { -20706, 10, -4 }, { 533, 10, -3 }, { 10448, 10, -4 }, { -3219, 10, -4 } }, z { { -9368, 10, -4 }, { 7131, 10, -4 }, { -5641, 10, -4 }, { 331, 10, -4 }, { 4763, 10, -4 }, { 81, 10, -3 }, { 3995, 10, -4 }, { -3234, 10, -4 }, { -2044, 10, -4 }, { 8017, 10, -4 }, { -5464, 10, -4 }, { 4414, 10, -4 }, { -2571, 10, -4 }, { 8631, 10, -4 }, { -1121, 10, -4 }, { -5337, 10, -4 }, { 5864, 10, -4 }, { -4019, 10, -4 }, { -5159, 10, -4 }, { -988, 10, -3 }, { 6856, 10, -4 }, { 14998, 10, -4 }, { -1776, 10, -4 }, { -5788, 10, -4 }, { 10979, 10, -4 }, { 10394, 10, -4 }, { -13556, 10, -4 }, { 3095, 10, -4 }, { -8746, 10, -4 }, { 8169, 10, -4 }, { 18306, 10, -4 }, { 1173, 10, -4 }, { -15718, 10, -4 }, { 1314, 10, -4 }, { -4583, 10, -4 }, { -9657, 10, -4 }, { -5905, 10, -4 }, { 14336, 10, -4 }, { -10906, 10, -4 }, { 9312, 10, -4 }, { -15498, 10, -4 }, { 1554, 10, -4 }, { -2152, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0426D45900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 411765, 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 { "10 15 10879992462830201806", "106641 1 13470682655349174982", "10670039 82 15936683796386837029", "10968037 39 18186519908454273755", "11315181 36 18342742913832163817", "11524674 6 16415477173005321303", "12091667 2 17967537847955809600", "125118 31 10665238055877062062", "13288520 33 18342174471322250969", "13668630 136 18060142029283970582", "13685833 64 17704071794235400306", "13885169 127 18059577949279617721", "13964095 4 18187362117265715981", "14123256 10 17748545935777761906", "1420 363 17346881144069606600", "14251764 18 17749105574353492448", "14251764 46 18411138026031846888", "14729087 3 11674876697634083518", "14849402 71 12822711892107026018", "15048467 5 11818994084933421048", "15183329 4 17530682096185126136", "155225 1 12613027280847978135", "15690457 1 17275099544108140494", "15706992 2 13551469204182154103", "15716309 27 15985101912482424848", "17834072 8 17603586331071506368", "18006028 8 17847059982386754048", "18681886 176 18408599288581296464", "20281389 69 9367349224038323762", "20735858 18 14405186166693027372", "21095086 128 16774083947899873718", "21150785 3 18113900459916903310", "21267235 1 18260832622552996721", "22224240 67 13614237083905008820", "22288116 15 14851892516794933707", "2297311 6 18411417306681598889", "23035841 295 17489587870229053446", "23198884 109 17022902345905084459", "23402539 116 18335413583071246661", "23559900 14 18190176969901560905", "246663 6 16702305646673334462", "29717793 49 18333454248591306988", "300161 21 14345794955281546344", "3004659 81 18187079572546989952", "335352 9 18334287662000758565", "4325135 7 18335421262135194302", "5104073 3 13254259137197336286", "5758199 1 12103844562578895436", "59682541 35 11959721685994732022", "636775 72 10737276944657533615", "67123 10 18341895195980524148", "8209 1 18187365424480100656", "9953998 17 12247676071579037374" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3734, 10, -1 }, { 2404, 10, -2 }, { 134, 10, -2 }, { 86, 10, -2 }, { 3833, 10, -2 }, { 1, 10, -1 }, { -4, 10, -2 }, { 869, 10, -2 }, { 706, 10, -2 }, { -143, 10, -2 }, { 13, 10, -2 }, { -2, 10, -1 }, { -1, 10, -2 }, { 3, 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 { 739916, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2235, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 119, 54, 41, 67, 7, 96, 44, 130, 6, 75, 37, 83, 8, 134, 105, 104, 46, 60, 3, 88, 58, 102, 69, 35, 24, 82, 128, 81, 68, 95, 118, 21, 53, 73, 43, 66, 85, 45, 133, 16, 100, 94, 97, 90, 11, 32, 47, 19, 42, 22, 33, 59, 131, 18, 87, 99, 101, 14, 77, 10, 51, 34, 5, 48, 93, 71, 108, 106, 89, 80, 112, 113, 121, 126, 29, 40, 13, 115, 129, 55, 65, 9, 120, 111, 92, 52, 109, 57, 72, 110, 76, 38, 56, 103, 63, 12, 116, 2, 36, 125, 25, 64, 61, 30, 23, 62, 31, 78, 91, 132, 122, 79, 86, 17, 107, 27, 123, 26, 127, 50, 4, 49, 114, 74, 124, 20, 39, 117, 15, 70, 28, 98, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.68", "10 0.28", "12 0.08", "13 -0.15", "14 -0.15", "15 0.09", "16 -0.15", "17 -0.15", "18 0.42", "19 0.06", "2 -0.36", "3 -0.57", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "40 0.15", "7 0.28" } }, { 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 { 9, 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 1 donor", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "5 4 5 6 8 9 hydrophobe", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 19, 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 } } }