PC-Compounds ::= { { id { id cid 70416782 }, 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 }, element { 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 10, 40, 11, 12, 7, 11, 16, 12, 15, 19, 22, 25, 41, 8, 13, 10, 14, 10, 11, 12, 17, 26, 18, 27, 20, 21, 28, 29, 30, 18, 31, 32, 33, 34, 35, 23, 36, 24, 37, 23, 24, 38, 39, 42, 43, 44 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 1263, 10, -3 }, { 10721, 10, -4 }, { -7461, 10, -4 }, { 31317, 10, -4 }, { -12137, 10, -4 }, { -68206, 10, -4 }, { 38922, 10, -4 }, { 3239, 10, -3 }, { 10769, 10, -4 }, { 17853, 10, -4 }, { 17554, 10, -4 }, { -3786, 10, -4 }, { 52815, 10, -4 }, { 39911, 10, -4 }, { -26551, 10, -4 }, { 38188, 10, -4 }, { 60115, 10, -4 }, { 53663, 10, -4 }, { -6594, 10, -4 }, { -32346, 10, -4 }, { -34589, 10, -4 }, { -54219, 10, -4 }, { -46179, 10, -4 }, { -48423, 10, -4 }, { -76357, 10, -4 }, { 58314, 10, -4 }, { 35203, 10, -4 }, { 31242, 10, -4 }, { 42818, 10, -4 }, { 45724, 10, -4 }, { 70827, 10, -4 }, { 59294, 10, -4 }, { -5047, 10, -4 }, { -13504, 10, -4 }, { 2908, 10, -4 }, { -26712, 10, -4 }, { -30353, 10, -4 }, { -50593, 10, -4 }, { -54415, 10, -4 }, { 3048, 10, -4 }, { -71907, 10, -4 }, { -72524, 10, -4 }, { -86515, 10, -4 }, { -77111, 10, -4 } }, y { { 21383, 10, -4 }, { -25755, 10, -4 }, { -419, 10, -3 }, { -15255, 10, -4 }, { -586, 10, -4 }, { -6, 10, -4 }, { -3177, 10, -4 }, { 8878, 10, -4 }, { -2511, 10, -4 }, { 8916, 10, -4 }, { -15502, 10, -4 }, { -2531, 10, -4 }, { -3049, 10, -4 }, { 20769, 10, -4 }, { -433, 10, -4 }, { -27766, 10, -4 }, { 8818, 10, -4 }, { 20733, 10, -4 }, { 13, 10, -2 }, { -7927, 10, -4 }, { 7204, 10, -4 }, { -142, 10, -4 }, { -7781, 10, -4 }, { 7348, 10, -4 }, { 11264, 10, -4 }, { -12117, 10, -4 }, { 30301, 10, -4 }, { -36212, 10, -4 }, { -26991, 10, -4 }, { -29833, 10, -4 }, { 8717, 10, -4 }, { 30002, 10, -4 }, { 12007, 10, -4 }, { -2684, 10, -4 }, { -3904, 10, -4 }, { -1464, 10, -3 }, { 13254, 10, -4 }, { -13791, 10, -4 }, { 13356, 10, -4 }, { 2053, 10, -3 }, { -6611, 10, -4 }, { 2047, 10, -3 }, { 9707, 10, -4 }, { 12612, 10, -4 } }, z { { 7052, 10, -4 }, { -42, 10, -4 }, { 17844, 10, -4 }, { -1797, 10, -4 }, { -4952, 10, -4 }, { 2252, 10, -4 }, { -1121, 10, -4 }, { 1883, 10, -4 }, { 3684, 10, -4 }, { 4285, 10, -4 }, { 461, 10, -4 }, { 6196, 10, -4 }, { -3396, 10, -4 }, { 2537, 10, -4 }, { -3098, 10, -4 }, { -4961, 10, -4 }, { -2708, 10, -4 }, { 257, 10, -4 }, { -18463, 10, -4 }, { 7142, 10, -4 }, { -11562, 10, -4 }, { 456, 10, -4 }, { 8918, 10, -4 }, { -9784, 10, -4 }, { -1081, 10, -4 }, { -5751, 10, -4 }, { 4836, 10, -4 }, { -518, 10, -3 }, { -14848, 10, -4 }, { 2702, 10, -4 }, { -4494, 10, -4 }, { 805, 10, -4 }, { -20099, 10, -4 }, { -25958, 10, -4 }, { -19784, 10, -4 }, { 13525, 10, -4 }, { -19528, 10, -4 }, { 16829, 10, -4 }, { -16565, 10, -4 }, { 8423, 10, -4 }, { 9013, 10, -4 }, { 3445, 10, -4 }, { 2694, 10, -4 }, { -11917, 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 "0432798E00000001" }, { 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 { 1064884, 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 { 40619, 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 { "10165383 225 18261114102072666284", "10411042 1 17979919311954897222", "10670039 82 15267073518953854585", "10673678 19 18042701674702782716", "10693767 8 17917437463404014310", "11646440 116 17458352931428973229", "11796584 16 14045740452269554396", "12107183 9 17624426276753485427", "12236239 1 17418380189952292330", "12730499 353 18335141994634601538", "12788726 201 17060065804669768051", "12838862 33 18270669966394045392", "12916748 109 16877941620286490549", "13402501 40 18187363250652051773", "13533116 47 18201719513899147883", "14341114 176 18409452475376619669", "14933364 13 18409731755609347765", "15183329 4 18201440255653011505", "17844677 252 18339929203789839133", "18222031 100 14692569922764326035", "18335252 98 18410015477323550315", "20612939 158 18343023267874982098", "20645477 70 18341332202165307094", "21033648 29 18262793107451572056", "21033650 10 16154557433058201348", "21267235 1 18271248214757081486", "21641784 216 18337408062462299404", "22122407 14 17988093265799420473", "221357 26 18411979135448186613", "22224240 67 17895190043383632427", "23402539 116 17167858703173121374", "23557571 272 17385723569331162716", "23559900 14 18335698373614997265", "25147074 1 17631463275561792642", "255183 451 17771637754726493430", "29717793 49 17346606257214187964", "335352 9 18412549817323565670", "34797466 226 18341616997109150127", "3545911 37 18335138704663116533", "4072396 5 18337941351892729066", "4073 2 18186806919581032579", "4098825 35 18340768135963429105", "42630746 31 18342177765493666686", "4340502 62 18334857229649710086", "5104073 3 17749948843848050065", "59755656 215 18409171004663065558", "6025842 7 18343303643788841342", "70251023 43 18126290731918072970", "8272917 22 18272090478500947166" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48194, 10, -2 }, { 1618, 10, -2 }, { 208, 10, -2 }, { 107, 10, -2 }, { 1777, 10, -2 }, { 64, 10, -2 }, { -13, 10, -2 }, { -534, 10, -2 }, { -8, 10, -1 }, { -329, 10, -2 }, { 0, 10, 0 }, { 66, 10, -2 }, { -1, 10, -2 }, { 102, 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 { 1046662, 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 { 2632, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 9, 6, 13, 10, 12, 4, 8, 5, 11, 2, 3, 14 } } } } }, 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 { "35", "1 -0.53", "10 0.05", "11 0.62", "12 0.62", "13 -0.15", "14 -0.15", "15 0.12", "16 0.3", "17 -0.15", "18 -0.15", "19 0.3", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.1", "23 -0.15", "24 -0.15", "25 0.37", "26 0.15", "27 0.15", "3 -0.57", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.45", "41 0.4", "5 -0.48", "6 -0.87", "7 0.12", "8 0.03", "9 0.03" } }, { 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 { "8", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 6 cation", "1 6 donor", "6 15 20 21 22 23 24 rings", "6 4 7 8 9 10 11 rings", "6 7 8 13 14 17 18 rings" } } }, count { heavy-atom 25, 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 } } }