PC-Compounds ::= { { id { id cid 5933967 }, 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 }, element { br, o, o, o, o, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 24, 8, 10, 18, 7, 7, 13, 18, 33, 14, 23, 10, 11, 12, 25, 26, 15, 27, 16, 28, 19, 20, 15, 16, 29, 30, 18, 23, 31, 32, 21, 34, 22, 35, 24, 36, 24, 37, 38 }, order { single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 2, right 23, rtop 17, rbottom 38, parity same, type planar } }, 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 }, conformers { { x { { -93392, 10, -4 }, { 1701, 10, -3 }, { -25154, 10, -4 }, { 8488, 10, -3 }, { 79504, 10, -4 }, { -41181, 10, -4 }, { 76821, 10, -4 }, { 4729, 10, -4 }, { 39726, 10, -4 }, { 26478, 10, -4 }, { 42844, 10, -4 }, { 4876, 10, -3 }, { -53344, 10, -4 }, { 64278, 10, -4 }, { 55161, 10, -4 }, { 61076, 10, -4 }, { -18097, 10, -4 }, { -28374, 10, -4 }, { -65212, 10, -4 }, { -53118, 10, -4 }, { -772, 10, -2 }, { -65105, 10, -4 }, { -394, 10, -3 }, { -77148, 10, -4 }, { 27397, 10, -4 }, { 23063, 10, -4 }, { 35805, 10, -4 }, { 46357, 10, -4 }, { 5731, 10, -3 }, { 67928, 10, -4 }, { -20193, 10, -4 }, { -19083, 10, -4 }, { -42083, 10, -4 }, { -65364, 10, -4 }, { -44231, 10, -4 }, { -86496, 10, -4 }, { -64904, 10, -4 }, { -1333, 10, -4 } }, y { { 19982, 10, -4 }, { -891, 10, -3 }, { 6059, 10, -4 }, { 3635, 10, -4 }, { 22419, 10, -4 }, { -10885, 10, -4 }, { 10651, 10, -4 }, { -14467, 10, -4 }, { -5774, 10, -4 }, { -11642, 10, -4 }, { 7254, 10, -4 }, { -13417, 10, -4 }, { -3695, 10, -4 }, { 5102, 10, -4 }, { 12711, 10, -4 }, { -7961, 10, -4 }, { -16863, 10, -4 }, { -572, 10, -3 }, { -10626, 10, -4 }, { 10122, 10, -4 }, { -3539, 10, -4 }, { 1721, 10, -3 }, { -12023, 10, -4 }, { 10379, 10, -4 }, { -22484, 10, -4 }, { -7339, 10, -4 }, { 13271, 10, -4 }, { -23595, 10, -4 }, { 2292, 10, -3 }, { -14181, 10, -4 }, { -23209, 10, -4 }, { -2291, 10, -3 }, { -20996, 10, -4 }, { -21464, 10, -4 }, { 16114, 10, -4 }, { -9013, 10, -4 }, { 28055, 10, -4 }, { -6422, 10, -4 } }, z { { -1668, 10, -4 }, { -375, 10, -4 }, { 4607, 10, -4 }, { 10779, 10, -4 }, { 77, 10, -3 }, { 1746, 10, -4 }, { 4202, 10, -4 }, { -4212, 10, -4 }, { -6691, 10, -4 }, { -10593, 10, -4 }, { -10414, 10, -4 }, { 604, 10, -4 }, { 95, 10, -3 }, { 525, 10, -4 }, { -6795, 10, -4 }, { 4224, 10, -4 }, { 3766, 10, -4 }, { 3431, 10, -4 }, { -745, 10, -4 }, { 1886, 10, -4 }, { -153, 10, -3 }, { 1102, 10, -4 }, { 5036, 10, -4 }, { -605, 10, -4 }, { -12028, 10, -4 }, { -20094, 10, -4 }, { -16098, 10, -4 }, { 3552, 10, -4 }, { -9846, 10, -4 }, { 9929, 10, -4 }, { 12449, 10, -4 }, { -5318, 10, -4 }, { 982, 10, -4 }, { -1476, 10, -4 }, { 3201, 10, -4 }, { -2861, 10, -4 }, { 1837, 10, -4 }, { 14196, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005A8B8F00000002" }, { 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 { 623283, 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 { 45753, 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 { "10429389 143 18343863329071044041", "10835480 77 18343304747610974551", "11315181 36 17917996067124032499", "11409948 35 18059299757103632390", "125118 31 18260834790815408909", "12592606 108 9367340432192627225", "13533116 47 17023180466555074810", "13668630 136 11743834751445381227", "13673619 4 8862943861927526574", "13685833 64 8574711295294637822", "13740195 50 18187375325276556521", "14118638 360 15841560626120757658", "14123256 10 17275387607517086650", "14251757 52 18408039606770855336", "14251764 18 18187083970640727046", "14251764 46 18407477756824881579", "14347424 109 18261387829028932914", "14556957 393 15913061940400070521", "14729087 3 18408603656562938687", "15183329 4 17846502521733580273", "15419008 145 17821999875239701212", "15840311 113 18408605895027306036", "16989713 51 17417238988059007999", "17134984 74 11167950147962910156", "1818759 1 11025795379769548392", "18643901 69 10807940370619058547", "20157964 124 18342462513198884598", "20281389 69 17967533446099400527", "20554085 129 18130777967693822130", "20812841 46 17895191061554931346", "21095086 128 9367344834212384685", "21102433 48 11747237766727656361", "21130990 3 10953727886365344552", "21150785 3 14692573225784047882", "21267235 1 9367343734859168383", "23081809 10 15913059663846388883", "23522609 53 9798850483115789779", "246663 6 8070028874123852914", "306946 40 16988551443329363632", "3178227 256 13839984430848798286", "33532 11 9151177545324914132", "4073 2 18114468945556603890", "465052 167 11169912793097529346", "5385378 56 17023180487876969578", "5470011 282 12175621789688869200", "636775 72 18409449155699845809", "636775 8 13470396804529030957", "99344 41 18408040710646567447", "9995097 26 12031782591315028559" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46143, 10, -2 }, { 3257, 10, -2 }, { 195, 10, -2 }, { 83, 10, -2 }, { 406, 10, -2 }, { 51, 10, -2 }, { 7, 10, -2 }, { 1914, 10, -2 }, { -225, 10, -2 }, { 39, 10, -2 }, { 1, 10, -2 }, { -82, 10, -2 }, { 0, 10, 0 }, { 25, 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 { 957137, 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 { 2686, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 155, 36, 50, 76, 72, 81, 102, 31, 89, 53, 133, 105, 166, 93, 175, 181, 138, 20, 59, 131, 122, 118, 176, 134, 28, 110, 9, 33, 170, 87, 129, 179, 61, 71, 103, 1, 158, 21, 15, 100, 84, 64, 3, 91, 149, 67, 140, 13, 151, 19, 45, 25, 115, 113, 14, 177, 107, 57, 123, 86, 26, 7, 178, 159, 126, 112, 114, 37, 74, 153, 22, 68, 27, 156, 77, 143, 4, 162, 58, 65, 116, 144, 97, 51, 109, 30, 139, 90, 41, 163, 56, 167, 101, 88, 165, 184, 16, 125, 75, 85, 23, 52, 49, 44, 69, 80, 39, 137, 18, 54, 164, 152, 12, 154, 47, 183, 48, 157, 94, 173, 127, 96, 135, 160, 174, 169, 79, 132, 171, 60, 92, 8, 119, 29, 98, 82, 46, 24, 142, 17, 172, 55, 63, 83, 43, 32, 10, 121, 106, 70, 108, 120, 104, 99, 147, 124, 95, 66, 62, 182, 128, 42, 148, 136, 5, 180, 141, 130, 146, 38, 73, 78, 35, 161, 6, 150, 168, 111, 145, 11, 34, 117, 40 } } } } }, 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 { "34", "1 -0.11", "10 0.42", "11 -0.15", "12 -0.15", "13 0.12", "14 0.13", "15 -0.15", "16 -0.15", "17 0.12", "18 0.57", "19 -0.15", "2 -0.22", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.33", "24 0.11", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.06", "4 -0.52", "5 -0.52", "6 -0.55", "7 0.91", "8 -0.51", "9 -0.14" } }, { 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 { 8, 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 { "9", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 8 acceptor", "6 13 19 20 21 22 24 rings", "6 9 11 12 14 15 16 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }