PC-Compounds ::= { { id { id cid 67899338 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 17, 23, 46, 17, 18, 41, 5, 11, 12, 13, 6, 7, 8, 24, 25, 9, 14, 10, 26, 27, 10, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 16, 38, 15, 39, 16, 17, 40, 19, 20, 21, 42, 22, 43, 23, 44, 23, 45 }, order { double, single, 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, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 11937, 10, -4 }, { 72851, 10, -4 }, { 17655, 10, -4 }, { -27911, 10, -4 }, { -346, 10, -2 }, { -49648, 10, -4 }, { -27985, 10, -4 }, { -55757, 10, -4 }, { -35022, 10, -4 }, { -50119, 10, -4 }, { -20885, 10, -4 }, { -38186, 10, -4 }, { -18019, 10, -4 }, { -1352, 10, -3 }, { -4876, 10, -4 }, { -8209, 10, -4 }, { 9134, 10, -4 }, { 31697, 10, -4 }, { 38787, 10, -4 }, { 38437, 10, -4 }, { 52616, 10, -4 }, { 52267, 10, -4 }, { 59356, 10, -4 }, { -52014, 10, -4 }, { -5471, 10, -3 }, { -53641, 10, -4 }, { -66658, 10, -4 }, { -31019, 10, -4 }, { -32841, 10, -4 }, { -54675, 10, -4 }, { -52516, 10, -4 }, { -28057, 10, -4 }, { -161, 10, -2 }, { -13096, 10, -4 }, { -45225, 10, -4 }, { -43959, 10, -4 }, { -33189, 10, -4 }, { -18764, 10, -4 }, { -9691, 10, -4 }, { -1907, 10, -4 }, { 1357, 10, -3 }, { 33656, 10, -4 }, { 33628, 10, -4 }, { 58084, 10, -4 }, { 57413, 10, -4 }, { 75843, 10, -4 } }, y { { 19235, 10, -4 }, { 841, 10, -4 }, { -22, 10, -2 }, { -16928, 10, -4 }, { -3091, 10, -4 }, { -3327, 10, -4 }, { 8776, 10, -4 }, { 9689, 10, -4 }, { 22102, 10, -4 }, { 21537, 10, -4 }, { -21602, 10, -4 }, { -27999, 10, -4 }, { -16729, 10, -4 }, { 1051, 10, -3 }, { 3288, 10, -4 }, { -791, 10, -3 }, { 7778, 10, -4 }, { -1423, 10, -4 }, { -12499, 10, -4 }, { 10415, 10, -4 }, { -11738, 10, -4 }, { 11176, 10, -4 }, { 99, 10, -4 }, { -1103, 10, -3 }, { -6028, 10, -4 }, { 10783, 10, -4 }, { 9334, 10, -4 }, { 29515, 10, -4 }, { 25796, 10, -4 }, { 30843, 10, -4 }, { 20655, 10, -4 }, { -22583, 10, -4 }, { -31375, 10, -4 }, { -14652, 10, -4 }, { -30023, 10, -4 }, { -25346, 10, -4 }, { -37551, 10, -4 }, { -24874, 10, -4 }, { 18876, 10, -4 }, { -9439, 10, -4 }, { -11182, 10, -4 }, { -21782, 10, -4 }, { 19387, 10, -4 }, { -20398, 10, -4 }, { 20451, 10, -4 }, { 974, 10, -3 } }, z { { 9205, 10, -4 }, { -5276, 10, -4 }, { 1304, 10, -4 }, { 614, 10, -4 }, { -1806, 10, -4 }, { -4375, 10, -4 }, { -199, 10, -3 }, { -9529, 10, -4 }, { -3899, 10, -4 }, { -1969, 10, -4 }, { -12315, 10, -4 }, { 431, 10, -3 }, { 12259, 10, -4 }, { -1048, 10, -4 }, { 6223, 10, -4 }, { 14602, 10, -4 }, { 5788, 10, -4 }, { -368, 10, -4 }, { -502, 10, -3 }, { 2634, 10, -4 }, { -6668, 10, -4 }, { 987, 10, -4 }, { -3664, 10, -4 }, { -11801, 10, -4 }, { 4974, 10, -4 }, { -20243, 10, -4 }, { -8465, 10, -4 }, { 3141, 10, -4 }, { -14011, 10, -4 }, { -5531, 10, -4 }, { 8702, 10, -4 }, { -20553, 10, -4 }, { -10932, 10, -4 }, { -15626, 10, -4 }, { -3834, 10, -4 }, { 13249, 10, -4 }, { 6402, 10, -4 }, { 1947, 10, -3 }, { -6906, 10, -4 }, { 23336, 10, -4 }, { -1207, 10, -4 }, { -7396, 10, -4 }, { 6271, 10, -4 }, { -10296, 10, -4 }, { 3357, 10, -4 }, { -2733, 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 "040C0FCA00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 699286, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35527, 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 { "10366900 7 15195569009261357942", "10411042 1 17974855274950949291", "107951 10 18187366515270763355", "10835480 77 18342170103251392488", "11315181 36 17489588969724974128", "11719270 70 18272929385559081862", "12236239 1 16877938330473319784", "12516196 113 17489584563383947040", "12596602 18 10591768662721995598", "12788726 201 17630887101604747913", "12954195 1 18413102871408482115", "13668630 136 16773799203577409628", "14068700 675 14058442049828895681", "14251752 14 18334292046418647010", "14713325 29 18410580595950593563", "14790565 3 17834679297217923361", "15099037 51 18272086080791760125", "15183329 4 18411133602226088121", "15788980 27 18259989301292218664", "15849732 13 17676490528036593205", "17349148 13 14549017714622428529", "17844677 252 18337117868622056996", "17870717 6 18412272726342704911", "18222031 100 14620791604970010000", "18608769 82 18261117413334618211", "19489759 90 18260830410370506506", "19958102 18 18262232210028236247", "200 152 17203610376043353154", "20645477 70 17917714552933615974", "20681677 155 18260546701778843017", "20871999 31 18407758148762919602", "21236236 1 18410013251881313035", "21267235 1 18335140951548301371", "21756936 100 16443066088688906577", "22122407 14 14562819794329503477", "2215653 11 18201995525608710925", "22393880 68 18411133658562167314", "23198884 109 18411135810198156293", "23402539 116 18040432209329282108", "23559900 14 18341044194422007176", "3004659 81 18335702685899500650", "335352 9 18410852166885460141", "3545911 37 18410575076453205836", "4015057 19 17916854828992826657", "4073 2 18186806915749925010", "4214541 1 18410856564029994740", "44062 13 18343018925700287543", "4921388 177 17458633357763510594", "5104073 3 18413669123748604320", "5283173 99 18410291376620411752", "542803 24 16370445562146074820", "559249 180 18409445856520884202", "59755656 520 16660363675260465642", "9709674 26 18264489674887538114" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45661, 10, -2 }, { 1492, 10, -2 }, { 241, 10, -2 }, { 102, 10, -2 }, { 1902, 10, -2 }, { 56, 10, -2 }, { -11, 10, -2 }, { -217, 10, -2 }, { 436, 10, -2 }, { -323, 10, -2 }, { -1, 10, -2 }, { -32, 10, -2 }, { 27, 10, -2 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 978128, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2495, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 15, 2, 9, 13, 6, 11, 5, 17, 10, 4, 14, 1, 16, 18, 12, 8, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "28", "1 -0.57", "13 -0.29", "14 -0.15", "15 0.01", "16 -0.15", "17 0.62", "18 0.12", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "3 -0.55", "38 0.15", "39 0.15", "4 0.28", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.45", "5 -0.28", "6 0.14", "7 -0.14", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 1 acceptor", "1 2 donor", "1 3 donor", "3 4 11 12 hydrophobe", "6 18 19 20 21 22 23 rings", "6 5 6 7 8 9 10 rings", "7 4 5 7 13 14 15 16 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }