PC-Compounds ::= { { id { id cid 55997591 }, 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 { s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 10, 12, 17, 24, 16, 26, 14, 25, 9, 14, 30, 10, 13, 25, 27, 43, 10, 28, 29, 14, 15, 18, 13, 20, 21, 16, 31, 17, 19, 19, 32, 33, 22, 34, 23, 35, 23, 36, 37, 25, 38, 39, 40, 41, 42, 44, 45, 46 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, 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 { { 45536, 10, -4 }, { -45868, 10, -4 }, { -33485, 10, -4 }, { 13133, 10, -4 }, { -67459, 10, -4 }, { 15186, 10, -4 }, { 40762, 10, -4 }, { -64176, 10, -4 }, { 29191, 10, -4 }, { 38086, 10, -4 }, { -5994, 10, -4 }, { 53167, 10, -4 }, { 49401, 10, -4 }, { 8274, 10, -4 }, { -13179, 10, -4 }, { -26577, 10, -4 }, { -32793, 10, -4 }, { -12209, 10, -4 }, { -25609, 10, -4 }, { 61862, 10, -4 }, { 54532, 10, -4 }, { 66796, 10, -4 }, { 63191, 10, -4 }, { -48737, 10, -4 }, { -61115, 10, -4 }, { -26392, 10, -4 }, { -75524, 10, -4 }, { 31656, 10, -4 }, { 3049, 10, -3 }, { 10818, 10, -4 }, { -8218, 10, -4 }, { -6775, 10, -4 }, { -30337, 10, -4 }, { 6472, 10, -3 }, { 51781, 10, -4 }, { 73539, 10, -4 }, { 67128, 10, -4 }, { -50511, 10, -4 }, { -40401, 10, -4 }, { -23266, 10, -4 }, { -18059, 10, -4 }, { -33379, 10, -4 }, { -58411, 10, -4 }, { -8341, 10, -3 }, { -72431, 10, -4 }, { -79207, 10, -4 } }, y { { -5531, 10, -4 }, { -2618, 10, -4 }, { -15457, 10, -4 }, { -20002, 10, -4 }, { 6844, 10, -4 }, { -18688, 10, -4 }, { -3181, 10, -4 }, { 28455, 10, -4 }, { -22217, 10, -4 }, { -10401, 10, -4 }, { -13869, 10, -4 }, { 7484, 10, -4 }, { 7117, 10, -4 }, { -17877, 10, -4 }, { -16551, 10, -4 }, { -12789, 10, -4 }, { -6348, 10, -4 }, { -7428, 10, -4 }, { -3669, 10, -4 }, { 17309, 10, -4 }, { 16945, 10, -4 }, { 26918, 10, -4 }, { 26756, 10, -4 }, { 11286, 10, -4 }, { 14999, 10, -4 }, { -22071, 10, -4 }, { 34585, 10, -4 }, { -28613, 10, -4 }, { -28328, 10, -4 }, { -15948, 10, -4 }, { -21956, 10, -4 }, { -5226, 10, -4 }, { 1278, 10, -4 }, { 17497, 10, -4 }, { 16912, 10, -4 }, { 34613, 10, -4 }, { 3431, 10, -3 }, { 13513, 10, -4 }, { 17407, 10, -4 }, { -32139, 10, -4 }, { -16008, 10, -4 }, { -23277, 10, -4 }, { 34318, 10, -4 }, { 35933, 10, -4 }, { 44338, 10, -4 }, { 28358, 10, -4 } }, z { { 18055, 10, -4 }, { -5389, 10, -4 }, { 15932, 10, -4 }, { -20207, 10, -4 }, { 7751, 10, -4 }, { 2852, 10, -4 }, { -7182, 10, -4 }, { -187, 10, -4 }, { 3491, 10, -4 }, { 3449, 10, -4 }, { -811, 10, -3 }, { 9708, 10, -4 }, { -3751, 10, -4 }, { -9129, 10, -4 }, { 3542, 10, -4 }, { 4498, 10, -4 }, { -6201, 10, -4 }, { -18808, 10, -4 }, { -17854, 10, -4 }, { 14711, 10, -4 }, { -12493, 10, -4 }, { 5848, 10, -4 }, { -758, 10, -3 }, { -6772, 10, -4 }, { 1113, 10, -4 }, { 26392, 10, -4 }, { 6321, 10, -4 }, { -5064, 10, -4 }, { 12492, 10, -4 }, { 11586, 10, -4 }, { 11501, 10, -4 }, { -27959, 10, -4 }, { -26295, 10, -4 }, { 25183, 10, -4 }, { -23002, 10, -4 }, { 9516, 10, -4 }, { -14325, 10, -4 }, { -17353, 10, -4 }, { -3093, 10, -4 }, { 23417, 10, -4 }, { 30107, 10, -4 }, { 34738, 10, -4 }, { -6152, 10, -4 }, { -1123, 10, -4 }, { 10152, 10, -4 }, { 14509, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0356749700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 730967, 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 { 5083, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319688 67 17603594019690727385", "10554248 39 17702088176369403751", "10670039 82 16056611962467235010", "10693767 8 10231741272166422517", "10906281 52 18412268311538181181", "12633257 1 16805317838380365222", "12661589 4 8934702384497066180", "12895837 130 18343862230392690805", "13668630 136 8358266960047894232", "13782708 43 8718537312302635233", "13947930 73 11314607393320163177", "14020679 6 17822013137813478529", "14341114 328 16805600426049030526", "14565420 104 18260547771400182499", "14848178 5 8502112746590096310", "14951699 99 18186810179154871588", "15475509 35 12035746313500694149", "15475509 8 12607402187934483603", "15510800 12 11458692907709310536", "15575132 122 17917715716215709617", "15840311 113 18266180539810514445", "15950262 2 18270402668745526505", "16994733 274 18271518724682012841", "17134984 74 10159684812268742892", "19438510 23 18407758123135521617", "20028762 73 7781522529439767264", "20058555 10 18271525287155476049", "20567600 247 9871751299497151564", "20691028 202 18412261748517371244", "21033648 29 18333735740816913018", "21298829 104 18413669123369548924", "21344244 181 11023526013872426277", "21585482 111 18337107865237848708", "21637258 2 11458433440302993719", "21641784 216 15553883270485470459", "22122407 14 18339081591714671768", "23559900 14 17603875451418078278", "270888 7 18343579642259736644", "2748736 6 18341603807059206309", "2838139 119 17987503832882095533", "312425 54 17095517414150956490", "3862424 121 11887085800808177581", "392239 28 16226318331066297488", "406291 66 7853569115223288337", "44062 13 11239733971472633154", "474113 269 12757155701870833041", "5104073 3 17603863425203103466", "5718773 13 8718828686636072796", "5719381 36 12036321384591245321", "57724786 102 18336818724329362206", "59682541 52 16056608647111009932", "6608658 132 16773805770540071209", "7970288 3 10809337828391872696" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52108, 10, -2 }, { 2067, 10, -2 }, { 346, 10, -2 }, { 187, 10, -2 }, { 698, 10, -2 }, { 224, 10, -2 }, { -31, 10, -2 }, { 2546, 10, -2 }, { -519, 10, -2 }, { 175, 10, -2 }, { -68, 10, -2 }, { -8, 10, -2 }, { -87, 10, -2 }, { -28, 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 { 1102883, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2937, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 33, 54, 46, 63, 51, 49, 25, 64, 59, 29, 15, 23, 41, 61, 56, 52, 7, 32, 14, 44, 62, 55, 19, 36, 6, 11, 8, 10, 42, 37, 16, 39, 47, 65, 40, 24, 26, 43, 17, 38, 20, 53, 1, 31, 60, 48, 58, 34, 22, 27, 30, 50, 13, 18, 5, 28, 12, 35, 45, 57, 9, 2, 21, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 0.2", "11 0.09", "12 0.04", "13 0.23", "14 0.54", "15 -0.15", "16 0.08", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.34", "25 0.57", "26 0.28", "27 0.3", "3 -0.36", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "43 0.37", "5 -0.57", "6 -0.73", "7 -0.57", "8 -0.73", "9 0.48" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "5 1 7 10 12 13 rings", "6 11 15 16 17 18 19 rings", "6 12 13 20 21 22 23 rings" } } }, count { heavy-atom 27, 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 4 } } }