PC-Compounds ::= { { id { id cid 49795434 }, 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 }, element { s, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 8, 14, 6, 32, 13, 18, 17, 25, 8, 10, 7, 8, 9, 11, 12, 26, 27, 28, 13, 14, 17, 29, 19, 30, 16, 31, 16, 18, 21, 33, 20, 22, 20, 34, 35, 23, 36, 24, 37, 24, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 8, below 9, 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 }, conformers { { x { { -9292, 10, -4 }, { -25445, 10, -4 }, { 36205, 10, -4 }, { -66166, 10, -4 }, { 379, 10, -3 }, { -20257, 10, -4 }, { -31547, 10, -4 }, { -8117, 10, -4 }, { -18397, 10, -4 }, { 12724, 10, -4 }, { -43944, 10, -4 }, { -29279, 10, -4 }, { 26968, 10, -4 }, { 749, 10, -3 }, { 46481, 10, -4 }, { 32735, 10, -4 }, { -54072, 10, -4 }, { 48101, 10, -4 }, { -39408, 10, -4 }, { -51805, 10, -4 }, { 57719, 10, -4 }, { 6024, 10, -3 }, { 7007, 10, -3 }, { 71281, 10, -4 }, { -76074, 10, -4 }, { -27837, 10, -4 }, { -14574, 10, -4 }, { -11262, 10, -4 }, { -46059, 10, -4 }, { -19681, 10, -4 }, { 12456, 10, -4 }, { -18426, 10, -4 }, { 27775, 10, -4 }, { -37631, 10, -4 }, { -59222, 10, -4 }, { 5693, 10, -3 }, { 61101, 10, -4 }, { 78838, 10, -4 }, { 8099, 10, -3 }, { -85046, 10, -4 }, { -72979, 10, -4 }, { -78855, 10, -4 } }, y { { -775, 10, -3 }, { 19197, 10, -4 }, { -10069, 10, -4 }, { -5004, 10, -4 }, { 7816, 10, -4 }, { 13265, 10, -4 }, { 4706, 10, -4 }, { 5425, 10, -4 }, { 25888, 10, -4 }, { -1399, 10, -4 }, { 3681, 10, -4 }, { -1957, 10, -4 }, { -1279, 10, -4 }, { -10629, 10, -4 }, { 4199, 10, -4 }, { 7665, 10, -4 }, { -4007, 10, -4 }, { -6759, 10, -4 }, { -9645, 10, -4 }, { -10671, 10, -4 }, { 9103, 10, -4 }, { -13275, 10, -4 }, { 2758, 10, -4 }, { -8231, 10, -4 }, { -1303, 10, -3 }, { 31328, 10, -4 }, { 23224, 10, -4 }, { 32864, 10, -4 }, { 872, 10, -3 }, { -1268, 10, -4 }, { -18697, 10, -4 }, { 24748, 10, -4 }, { 15738, 10, -4 }, { -14831, 10, -4 }, { -16807, 10, -4 }, { 17632, 10, -4 }, { -21791, 10, -4 }, { 6453, 10, -4 }, { -12953, 10, -4 }, { -12702, 10, -4 }, { -23519, 10, -4 }, { -8949, 10, -4 } }, z { { 18093, 10, -4 }, { 1626, 10, -3 }, { 8106, 10, -4 }, { 4368, 10, -4 }, { 2131, 10, -4 }, { 4009, 10, -4 }, { -2376, 10, -4 }, { 7162, 10, -4 }, { -505, 10, -3 }, { 7235, 10, -4 }, { 3936, 10, -4 }, { -1442, 10, -3 }, { 342, 10, -3 }, { 16045, 10, -4 }, { -6077, 10, -4 }, { -5298, 10, -4 }, { -1796, 10, -4 }, { 2339, 10, -4 }, { -2015, 10, -3 }, { -13839, 10, -4 }, { -12954, 10, -4 }, { 4436, 10, -4 }, { -11045, 10, -4 }, { -2501, 10, -4 }, { -2037, 10, -4 }, { -6295, 10, -4 }, { -14964, 10, -4 }, { -501, 10, -4 }, { 13321, 10, -4 }, { -19468, 10, -4 }, { 21257, 10, -4 }, { 2008, 10, -3 }, { -10518, 10, -4 }, { -29527, 10, -4 }, { -18837, 10, -4 }, { -19628, 10, -4 }, { 1108, 10, -3 }, { -16302, 10, -4 }, { -1217, 10, -4 }, { 4232, 10, -4 }, { -2644, 10, -4 }, { -11813, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D16A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 631477, 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 { 45776, 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 11455889178500944834", "10299344 5 18272654554046997239", "10595046 47 18335140848031203832", "10674148 151 17418095412330867403", "10763959 59 15430039842752223254", "11089746 13 11602826812925295170", "11128504 68 18408601478771926500", "11524674 6 14908178659987700973", "11991303 11 17168153381164897450", "12166972 35 17530967994646297428", "12236239 1 18409450262846067468", "12616971 3 13110951038285900408", "13288520 33 17846497037187014729", "13402501 40 15646767899127334094", "13533116 47 18260263019695493962", "13540713 5 17752474361605808153", "13583140 156 15068632586420476120", "13668630 136 18335703819375312582", "13673619 4 17346595292278661209", "13690498 29 18115577271448580447", "13911987 19 17458343044202741515", "13941219 33 13254799031660804676", "14123256 10 18333169479047573934", "1420 363 15339120135239905204", "14341114 176 12535347888093610976", "14347332 77 18342453699588071096", "14556957 393 18113627763358319133", "14617045 38 17203613683300475615", "14767858 380 18187364341515462786", "14856354 85 18273218629746223535", "15003188 100 16877944970883052468", "15142383 8 12823301182614324850", "15183329 4 17967818224217308538", "15348495 7 14333113221978052334", "15352257 5 16845578595498821142", "15461852 350 18059859451128158838", "15527383 91 11743834768377597146", "15537594 2 17918268745143226919", "1577012 14 18114465557306857184", "16994733 274 14563077093351867285", "17844677 252 17131834261752169232", "18335252 98 16877950455662051035", "18643901 69 17561090202125743837", "19141452 34 11599995553267271912", "200 152 18187079542666776641", "20281389 69 14490188319735698486", "20554085 129 13118274918923599373", "21033648 29 16153423982799481252", "21033650 10 17984170105306087668", "21150785 3 17385724711861190626", "21267235 1 18271807956443467283", "21403212 168 11743847950027717957", "21521239 73 18259984851748876466", "21591340 7 10159700180146745307", "21639891 77 11242840079590528181", "21792961 116 15697725792425421256", "221357 26 18186801379194481308", "2297311 6 17561367275040687001", "23035841 295 17847062190147481103", "23081809 10 18336268942872030840", "23198884 109 18408606963144450615", "23402539 116 18334012757147877148", "23522609 53 18127721329141540416", "23559900 14 18114465681650139648", "23569943 247 17904203625403933450", "23622692 88 9079114474934671746", "2838139 119 14201393902276687135", "3004659 81 17346598603745834184", "3178227 256 13973964286854902342", "335352 9 17748835095279503902", "3418910 222 16630526267864258000", "351380 3 18343578555949593239", "3545911 37 17168148944626203426", "4098825 35 17096074776473069029", "4107672 100 18411975833451695405", "4325135 7 17821729446855123799", "437815 12 15554443011939877163", "484989 97 17604725511064916155", "5104073 3 13038636085850680478", "5171179 24 8932238426489769985", "5207 217 17313105271660514963", "5283156 175 18413671292264080206", "5937810 71 16226310532091771023", "59755656 520 16081084913246987258", "6009941 240 15482681152075435947", "6328613 192 8286187375735738902", "999808 66 18339931510731180763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49575, 10, -2 }, { 1955, 10, -2 }, { 161, 10, -2 }, { 152, 10, -2 }, { 701, 10, -2 }, { 17, 10, -2 }, { -11, 10, -2 }, { -202, 10, -2 }, { -909, 10, -2 }, { 67, 10, -2 }, { 41, 10, -2 }, { -218, 10, -2 }, { 23, 10, -2 }, { -66, 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 { 1085931, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 273, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 118, 178, 80, 134, 174, 115, 170, 165, 121, 56, 110, 160, 157, 75, 171, 167, 73, 111, 145, 66, 122, 40, 67, 155, 37, 166, 159, 94, 173, 150, 54, 146, 138, 140, 83, 11, 44, 136, 23, 70, 59, 90, 125, 100, 144, 154, 176, 79, 172, 2, 164, 64, 151, 148, 131, 129, 156, 51, 34, 97, 132, 137, 9, 130, 61, 107, 126, 141, 124, 63, 161, 163, 39, 158, 135, 38, 78, 168, 104, 85, 96, 127, 20, 92, 82, 15, 13, 49, 177, 139, 152, 169, 27, 31, 25, 112, 120, 99, 41, 72, 4, 18, 123, 142, 86, 62, 101, 5, 36, 21, 87, 57, 77, 153, 88, 106, 95, 8, 162, 6, 46, 16, 24, 175, 93, 55, 42, 89, 109, 91, 48, 71, 102, 14, 133, 76, 119, 114, 113, 103, 22, 65, 149, 147, 28, 60, 19, 117, 116, 12, 26, 35, 32, 52, 68, 3, 30, 33, 69, 43, 47, 7, 17, 128, 29, 98, 84, 108, 81, 50, 53, 143, 105, 74, 58, 10, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 0.23", "11 -0.15", "12 -0.15", "13 0.14", "14 -0.11", "16 -0.15", "17 0.08", "18 0.14", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "29 0.15", "3 -0.28", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "5 -0.57", "6 0.6", "7 -0.14", "8 0.2" } }, { 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 { 4, 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 { "9", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 8 10 14 rings", "5 3 13 15 16 18 rings", "6 15 18 21 22 23 24 rings", "6 7 11 12 17 19 20 rings" } } }, count { heavy-atom 25, 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 1 } } }