PC-Compounds ::= { { id { id cid 62931578 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 10, 12, 11, 32, 11, 10, 13, 6, 7, 8, 9, 10, 18, 19, 11, 20, 21, 22, 23, 24, 25, 26, 27, 13, 14, 15, 16, 28, 17, 29, 17, 30, 31 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 535, 10, -3 }, { -32161, 10, -4 }, { -33219, 10, -4 }, { 9873, 10, -4 }, { -23398, 10, -4 }, { -13394, 10, -4 }, { -25038, 10, -4 }, { -3707, 10, -3 }, { -18739, 10, -4 }, { 704, 10, -4 }, { -30502, 10, -4 }, { 21121, 10, -4 }, { 2164, 10, -3 }, { 3223, 10, -3 }, { 33721, 10, -4 }, { 44061, 10, -4 }, { 44819, 10, -4 }, { -12596, 10, -4 }, { -17539, 10, -4 }, { -15407, 10, -4 }, { -31928, 10, -4 }, { -40846, 10, -4 }, { -44611, 10, -4 }, { -36325, 10, -4 }, { -9459, 10, -4 }, { -16982, 10, -4 }, { -26268, 10, -4 }, { 3171, 10, -3 }, { 34424, 10, -4 }, { 52778, 10, -4 }, { 54107, 10, -4 }, { -35707, 10, -4 } }, y { { 10996, 10, -4 }, { 24075, 10, -4 }, { 15107, 10, -4 }, { -13388, 10, -4 }, { -11194, 10, -4 }, { -9498, 10, -4 }, { 1536, 10, -4 }, { -1548, 10, -3 }, { -22618, 10, -4 }, { -5302, 10, -4 }, { 1394, 10, -3 }, { 7226, 10, -4 }, { -6348, 10, -4 }, { 15671, 10, -4 }, { -11631, 10, -4 }, { 1019, 10, -3 }, { -3281, 10, -4 }, { -19099, 10, -4 }, { -2567, 10, -4 }, { 4252, 10, -4 }, { -721, 10, -4 }, { -8373, 10, -4 }, { -16397, 10, -4 }, { -25212, 10, -4 }, { -20042, 10, -4 }, { -31863, 10, -4 }, { -24789, 10, -4 }, { 26198, 10, -4 }, { -22141, 10, -4 }, { 16554, 10, -4 }, { -7367, 10, -4 }, { 32159, 10, -4 } }, z { { 9572, 10, -4 }, { -11904, 10, -4 }, { 8877, 10, -4 }, { 2492, 10, -4 }, { -1081, 10, -4 }, { 10749, 10, -4 }, { -9796, 10, -4 }, { 4715, 10, -4 }, { -10408, 10, -4 }, { 7268, 10, -4 }, { -2977, 10, -4 }, { 3706, 10, -4 }, { 395, 10, -4 }, { 2146, 10, -4 }, { -4654, 10, -4 }, { -2869, 10, -4 }, { -6231, 10, -4 }, { 16052, 10, -4 }, { 18178, 10, -4 }, { -14279, 10, -4 }, { -18049, 10, -4 }, { 12123, 10, -4 }, { -3184, 10, -4 }, { 9708, 10, -4 }, { -15622, 10, -4 }, { -4792, 10, -4 }, { -18075, 10, -4 }, { 475, 10, -3 }, { -7312, 10, -4 }, { -4153, 10, -4 }, { -10118, 10, -4 }, { -7625, 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 "03C0427A00000001" }, { 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 { 35291, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35652, 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 { "10062212 137 18410001122841285626", "10498660 4 17968363590052549821", "10608611 8 18410008875093464488", "10646746 165 18334855017904855532", "10922523 26 18412266150858375510", "11715629 250 18339635745664345080", "12173636 292 18334852797343453855", "13296908 3 18273496788443445042", "14251751 93 18408038494353135315", "14863182 85 14461158274852580663", "15309172 13 12757149086708424416", "17834072 32 18190458260316055693", "18186145 218 18409731738144310704", "19433438 38 18411701010709204814", "19862831 5 18060138721773842258", "200 152 17489872618339998344", "20361792 2 15195285356287374426", "20645477 56 18341330071576302049", "20645477 70 17988653965121243958", "20871999 31 18201715180461632775", "22094290 60 18261675968913730171", "221357 26 18342174488016778085", "22182937 141 18337677417035492905", "22926399 65 18334854983191799676", "23402539 116 17970058040502843875", "23402655 69 18342745113525150180", "23557571 272 18339652225295558942", "23559900 14 18130506345703851594", "25 1 18336265630771698530", "3268164 11 18114452465866646735", "4028521 119 18187634800307299973", "4175511 318 18131633412939692911", "4214541 1 18412547612971270170", "5104073 3 18410293610229720666", "5161694 15 18202280264797470436", "5281201 14 18411708703132567956", "58051976 100 18343025527064839479", "6049 1 18059283391858559545", "633830 44 17240486892749323120", "7832392 63 18261388918974666852", "93112 12 18343299275505862030", "9882013 296 8286189557357000820" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33698, 10, -2 }, { 835, 10, -2 }, { 221, 10, -2 }, { 107, 10, -2 }, { 401, 10, -2 }, { 35, 10, -2 }, { -3, 10, -2 }, { 122, 10, -2 }, { -164, 10, -2 }, { -175, 10, -2 }, { -42, 10, -2 }, { -57, 10, -2 }, { 8, 10, -2 }, { 57, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 696592, 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 { 1954, 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 { 1, 66, 47, 2, 30, 81, 76, 14, 80, 18, 82, 51, 38, 27, 71, 65, 50, 49, 48, 41, 64, 56, 29, 60, 23, 77, 78, 32, 34, 4, 20, 25, 35, 62, 6, 73, 61, 7, 26, 39, 16, 53, 52, 43, 70, 75, 5, 59, 15, 69, 67, 19, 21, 11, 46, 37, 58, 12, 9, 54, 68, 31, 33, 55, 57, 22, 10, 36, 40, 45, 13, 63, 79, 28, 42, 74, 8, 24, 17, 72, 44, 3 } } } } }, 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 { "19", "1 -0.08", "10 0.2", "11 0.66", "12 0.04", "13 0.23", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.65", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.5", "4 -0.57", "6 0.18", "7 0.06" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 11 anion", "3 5 8 9 hydrophobe", "5 1 4 10 12 13 rings", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 2 } } }