PC-Compounds ::= { { id { id cid 60190920 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { o, o, o, n, n, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 10, 13, 48, 28, 31, 6, 8, 10, 17, 7, 13, 32, 8, 14, 33, 17, 34, 10, 11, 12, 35, 15, 36, 37, 16, 38, 39, 40, 41, 18, 19, 16, 42, 43, 44, 45, 20, 46, 21, 47, 22, 49, 22, 50, 23, 24, 25, 26, 27, 28, 51, 29, 52, 30, 30, 53, 54, 55, 56, 57 }, order { double, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, triple, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 17, bottom 7, below 34, parity counterclockwise, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 60438, 10, -4 }, { 36939, 10, -4 }, { -87193, 10, -4 }, { 42082, 10, -4 }, { 24607, 10, -4 }, { 31854, 10, -4 }, { 23982, 10, -4 }, { 33706, 10, -4 }, { 62179, 10, -4 }, { 54957, 10, -4 }, { 60515, 10, -4 }, { 77208, 10, -4 }, { 26403, 10, -4 }, { 8952, 10, -4 }, { 74646, 10, -4 }, { 83026, 10, -4 }, { 28658, 10, -4 }, { 3279, 10, -4 }, { 1017, 10, -4 }, { -10327, 10, -4 }, { -12588, 10, -4 }, { -18261, 10, -4 }, { -32202, 10, -4 }, { -43922, 10, -4 }, { -57877, 10, -4 }, { -65824, 10, -4 }, { -63541, 10, -4 }, { -79434, 10, -4 }, { -7715, 10, -3 }, { -85097, 10, -4 }, { -101031, 10, -4 }, { 35259, 10, -4 }, { 25515, 10, -4 }, { 38187, 10, -4 }, { 58568, 10, -4 }, { 55047, 10, -4 }, { 5503, 10, -3 }, { 8127, 10, -3 }, { 79907, 10, -4 }, { 2222, 10, -3 }, { 18885, 10, -4 }, { 78033, 10, -4 }, { 75235, 10, -4 }, { 81736, 10, -4 }, { 93681, 10, -4 }, { 907, 10, -3 }, { 4928, 10, -4 }, { 33167, 10, -4 }, { -1463, 10, -3 }, { -18682, 10, -4 }, { -61497, 10, -4 }, { -57478, 10, -4 }, { -81552, 10, -4 }, { -95588, 10, -4 }, { -105679, 10, -4 }, { -102483, 10, -4 }, { -106055, 10, -4 } }, y { { 16671, 10, -4 }, { 24652, 10, -4 }, { 14456, 10, -4 }, { 575, 10, -3 }, { -20603, 10, -4 }, { 15965, 10, -4 }, { 5948, 10, -4 }, { -4986, 10, -4 }, { -6765, 10, -4 }, { 6362, 10, -4 }, { -13855, 10, -4 }, { -464, 10, -3 }, { 19371, 10, -4 }, { 3904, 10, -4 }, { -16542, 10, -4 }, { -563, 10, -3 }, { -13647, 10, -4 }, { -8771, 10, -4 }, { 14737, 10, -4 }, { -10611, 10, -4 }, { 12895, 10, -4 }, { 221, 10, -4 }, { -1665, 10, -4 }, { -3249, 10, -4 }, { -5134, 10, -4 }, { 5711, 10, -4 }, { -17817, 10, -4 }, { 3873, 10, -4 }, { -19655, 10, -4 }, { -8811, 10, -4 }, { 11865, 10, -4 }, { 24766, 10, -4 }, { 8109, 10, -4 }, { -10415, 10, -4 }, { -13043, 10, -4 }, { -7684, 10, -4 }, { -23272, 10, -4 }, { -12786, 10, -4 }, { 476, 10, -3 }, { 10775, 10, -4 }, { 27262, 10, -4 }, { -26391, 10, -4 }, { -16389, 10, -4 }, { 3834, 10, -4 }, { -8095, 10, -4 }, { -1728, 10, -3 }, { 24845, 10, -4 }, { 26794, 10, -4 }, { -20527, 10, -4 }, { 2147, 10, -3 }, { 15641, 10, -4 }, { -26368, 10, -4 }, { -29535, 10, -4 }, { -10947, 10, -4 }, { 21384, 10, -4 }, { 5026, 10, -4 }, { 8381, 10, -4 } }, z { { 2938, 10, -4 }, { 15144, 10, -4 }, { 95, 10, -2 }, { -548, 10, -3 }, { 8336, 10, -4 }, { -6488, 10, -4 }, { -15016, 10, -4 }, { -10427, 10, -4 }, { -1035, 10, -4 }, { -932, 10, -4 }, { 12452, 10, -4 }, { -2925, 10, -4 }, { 7189, 10, -4 }, { -12298, 10, -4 }, { 17516, 10, -4 }, { 11103, 10, -4 }, { -2, 10, -3 }, { -13621, 10, -4 }, { -8521, 10, -4 }, { -11168, 10, -4 }, { -6068, 10, -4 }, { -7389, 10, -4 }, { -4881, 10, -4 }, { -2773, 10, -4 }, { -264, 10, -4 }, { 3451, 10, -4 }, { -1544, 10, -4 }, { 5889, 10, -4 }, { 894, 10, -4 }, { 4612, 10, -4 }, { 11826, 10, -4 }, { -12072, 10, -4 }, { -25729, 10, -4 }, { -18826, 10, -4 }, { -9239, 10, -4 }, { 19683, 10, -4 }, { 11398, 10, -4 }, { -9059, 10, -4 }, { -7839, 10, -4 }, { 12511, 10, -4 }, { 6713, 10, -4 }, { 14082, 10, -4 }, { 28438, 10, -4 }, { 1648, 10, -3 }, { 11006, 10, -4 }, { -1709, 10, -3 }, { -8226, 10, -4 }, { 23847, 10, -4 }, { -1236, 10, -3 }, { -3311, 10, -4 }, { 447, 10, -3 }, { -4435, 10, -4 }, { -105, 10, -4 }, { 6352, 10, -4 }, { 14596, 10, -4 }, { 20257, 10, -4 }, { 2738, 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 "039670C800000001" }, { 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 { 858932, 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 { 45678, 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 18059576926903022541", "10162869 55 17060328648590246357", "10299344 5 18186803586606860391", "10533779 47 18271538506816841371", "10625338 131 17846502500512581817", "10625338 86 15985108484025176603", "11135609 127 9727337040871551386", "11135926 11 18411974751009511679", "11456790 92 18131069350478881577", "11607047 141 16271646673512891102", "13165054 54 18193279585434896113", "13627175 4 16081083818905519963", "13668630 136 15791449340165809095", "14251764 18 18410294739758665671", "14344974 52 11314321555210040934", "14347424 109 18341047518869287848", "15183329 4 10519991452813022343", "15247644 1 15357694176567650312", "15419008 145 18271524195642822737", "15475509 35 18114729470504946106", "1577012 14 17417524843110614244", "15840311 113 17988924501190823728", "1754911 235 11527951153684908027", "1818759 1 16298390149825017427", "18335252 114 12175616274249741218", "18681886 176 7997685360419463319", "19301679 30 18198624338018810062", "20105231 36 14418137323047430713", "2026 5 16733812079311277346", "21150785 3 9295289439482360717", "21267235 1 18335138675120487918", "21344244 181 16443063873044529648", "21344244 246 13840533018321319696", "21360443 126 10015576211992724252", "21792934 111 17917990564274517857", "22224240 67 16630806612436212039", "23576562 1 10375283649196614371", "246663 6 15213304123343007549", "24893992 56 18202564017066891763", "306946 40 16630522887730263377", "3178227 256 18409727366110384942", "4073 2 18116441526031435211", "439807 62 17894348869764861970", "4874694 18 17988926648801079415", "5104073 3 17915730080332021118", "6057620 51 10231761076761277597", "636775 8 9439107751747394761", "99344 41 18413392038598533647", "9962374 69 16878509054681777687" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6104, 10, -1 }, { 3065, 10, -2 }, { 202, 10, -2 }, { 134, 10, -2 }, { 4412, 10, -2 }, { 13, 10, -2 }, { -12, 10, -2 }, { -517, 10, -2 }, { -1518, 10, -2 }, { -64, 10, -2 }, { -55, 10, -2 }, { -105, 10, -2 }, { 5, 10, -2 }, { -177, 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 { 131884, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3333, 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, 9, 22, 20, 17, 11, 3, 8, 16, 4, 14, 10, 6, 21, 15, 24, 2, 12, 13, 18, 23, 19, 7, 5 } } } } }, 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 { "36", "1 -0.57", "10 0.57", "13 0.28", "14 -0.11", "17 0.38", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 0.07", "23 -0.07", "24 -0.07", "25 0.07", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "4 -0.51", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.56", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.22", "7 0.11", "8 0.41", "9 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 { 68, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "4 4 6 7 8 rings", "5 9 11 12 15 16 rings", "6 14 18 19 20 21 22 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }