PC-Compounds ::= { { id { id cid 60188795 }, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 13, 18, 50, 24, 29, 7, 10, 13, 9, 16, 42, 7, 8, 9, 30, 11, 31, 10, 32, 33, 18, 34, 35, 36, 16, 19, 13, 14, 15, 37, 17, 38, 39, 17, 40, 41, 20, 43, 44, 45, 46, 21, 47, 22, 48, 22, 23, 49, 24, 25, 26, 27, 51, 28, 52, 28, 53, 54, 55, 56, 57 }, order { double, single, single, single, 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, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 8, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 11, bottom 6, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 6, bottom 18, below 34, parity clockwise, 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 { { 397, 10, -3 }, { 47033, 10, -4 }, { -27017, 10, -4 }, { 17514, 10, -4 }, { 25626, 10, -4 }, { 33499, 10, -4 }, { 19807, 10, -4 }, { 32729, 10, -4 }, { 36667, 10, -4 }, { 25377, 10, -4 }, { 8955, 10, -4 }, { 11537, 10, -4 }, { 10557, 10, -4 }, { 2344, 10, -4 }, { 4497, 10, -4 }, { 12419, 10, -4 }, { 1276, 10, -4 }, { 40003, 10, -4 }, { -4617, 10, -4 }, { 2193, 10, -4 }, { -14617, 10, -4 }, { -11219, 10, -4 }, { -28519, 10, -4 }, { -34274, 10, -4 }, { -36185, 10, -4 }, { -47694, 10, -4 }, { -49607, 10, -4 }, { -55363, 10, -4 }, { -26891, 10, -4 }, { 4135, 10, -3 }, { 20344, 10, -4 }, { 42608, 10, -4 }, { 26978, 10, -4 }, { 45361, 10, -4 }, { 32416, 10, -4 }, { 18812, 10, -4 }, { 21972, 10, -4 }, { 6938, 10, -4 }, { -7209, 10, -4 }, { -4364, 10, -4 }, { 10813, 10, -4 }, { 27516, 10, -4 }, { 8989, 10, -4 }, { -8504, 10, -4 }, { 3106, 10, -3 }, { 46559, 10, -4 }, { -7478, 10, -4 }, { 4678, 10, -4 }, { -18822, 10, -4 }, { 49143, 10, -4 }, { -31897, 10, -4 }, { -52247, 10, -4 }, { -55574, 10, -4 }, { -65812, 10, -4 }, { -20266, 10, -4 }, { -3694, 10, -3 }, { -23108, 10, -4 } }, y { { -20264, 10, -4 }, { 36252, 10, -4 }, { -7945, 10, -4 }, { -13918, 10, -4 }, { 25187, 10, -4 }, { 3045, 10, -4 }, { -43, 10, -4 }, { -4335, 10, -4 }, { 1793, 10, -3 }, { -17169, 10, -4 }, { 9604, 10, -4 }, { -3791, 10, -3 }, { -23323, 10, -4 }, { -48275, 10, -4 }, { -41481, 10, -4 }, { 21681, 10, -4 }, { -55195, 10, -4 }, { 24185, 10, -4 }, { 6841, 10, -4 }, { 30294, 10, -4 }, { 15588, 10, -4 }, { 2729, 10, -3 }, { 12466, 10, -4 }, { 834, 10, -4 }, { 21263, 10, -4 }, { -2, 10, -1 }, { 18429, 10, -4 }, { 6797, 10, -4 }, { -5832, 10, -4 }, { -1901, 10, -4 }, { 375, 10, -4 }, { -6304, 10, -4 }, { 1321, 10, -4 }, { 19144, 10, -4 }, { -25186, 10, -4 }, { -20384, 10, -4 }, { -41409, 10, -4 }, { -54256, 10, -4 }, { -44306, 10, -4 }, { -3542, 10, -3 }, { -41997, 10, -4 }, { 34226, 10, -4 }, { -62785, 10, -4 }, { -59391, 10, -4 }, { 26345, 10, -4 }, { 17611, 10, -4 }, { -2156, 10, -4 }, { 39541, 10, -4 }, { 34221, 10, -4 }, { 40025, 10, -4 }, { 30359, 10, -4 }, { -11046, 10, -4 }, { 2527, 10, -3 }, { 4587, 10, -4 }, { -13274, 10, -4 }, { -7144, 10, -4 }, { 4138, 10, -4 } }, z { { -19156, 10, -4 }, { -9622, 10, -4 }, { 10723, 10, -4 }, { -1514, 10, -4 }, { 7681, 10, -4 }, { 465, 10, -4 }, { -5875, 10, -4 }, { 13935, 10, -4 }, { 1674, 10, -4 }, { 10365, 10, -4 }, { -1233, 10, -4 }, { -4293, 10, -4 }, { -9125, 10, -4 }, { -1108, 10, -3 }, { 8964, 10, -4 }, { 5201, 10, -4 }, { 2669, 10, -4 }, { -11881, 10, -4 }, { -3632, 10, -4 }, { 9546, 10, -4 }, { 617, 10, -4 }, { 7269, 10, -4 }, { -1892, 10, -4 }, { 3221, 10, -4 }, { -9532, 10, -4 }, { 693, 10, -4 }, { -12061, 10, -4 }, { -6949, 10, -4 }, { 24822, 10, -4 }, { -5443, 10, -4 }, { -1682, 10, -3 }, { 1821, 10, -3 }, { 21357, 10, -4 }, { 8264, 10, -4 }, { 7933, 10, -4 }, { 18482, 10, -4 }, { -4528, 10, -4 }, { -18994, 10, -4 }, { -1471, 10, -3 }, { 11185, 10, -4 }, { 17867, 10, -4 }, { 11863, 10, -4 }, { 4409, 10, -4 }, { 5145, 10, -4 }, { -17821, 10, -4 }, { -17686, 10, -4 }, { -8958, 10, -4 }, { 14718, 10, -4 }, { 10787, 10, -4 }, { -18331, 10, -4 }, { -13677, 10, -4 }, { 4633, 10, -4 }, { -18024, 10, -4 }, { -8922, 10, -4 }, { 29326, 10, -4 }, { 28957, 10, -4 }, { 27281, 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 "0396687B00000001" }, { 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 { 1061858, 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 { 56053, 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 { "10074138 170 17693898133423851056", "10090160 65 18340475699412417277", "10675989 125 18191301577255563653", "1100329 8 18339912814600722138", "11991303 11 18117289244942735180", "12107183 9 17408247963418884057", "12156800 1 17195965626341273339", "12553582 1 17260198696187949319", "12788726 201 17831566948992738634", "13140716 1 18270663346725374216", "1361 2 18340197592433767439", "138480 1 17979070479480503519", "13911987 19 18339370776200273005", "140371 6 18049717417322211488", "14114206 34 16819701327029934007", "14251757 17 17901093132598578645", "14659021 117 16751275389744498226", "14790565 3 18340210794536163476", "14863182 85 18339920416455387532", "14930077 153 17103440666977240764", "15475509 84 17904465656382978842", "15484559 13 18272081716862407941", "15927050 60 18339355392413064118", "17138139 8 17414404463803034271", "18681886 176 18408315576238068856", "19315092 285 16984299498114501699", "19930381 70 18267860576345086947", "20028762 73 18201144486624771910", "20645477 70 18410289177502087189", "20775530 9 17619913855326975023", "21133410 32 16233993875200543195", "21285901 2 17823129035058045589", "21421861 104 18124042234511771521", "22440779 20 16671402635308474073", "23558518 356 17908429052372383153", "23559900 14 18193268598803167113", "4058900 60 18410303496843969877", "460360 51 18050295760992446153", "463206 1 18341320107880461911", "57527295 17 17986650620850575989", "6669772 16 18272097119416887356", "70251023 43 17628650656462773327", "9709674 26 18193556658365487245" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56924, 10, -2 }, { 847, 10, -2 }, { 628, 10, -2 }, { 145, 10, -2 }, { 954, 10, -2 }, { 844, 10, -2 }, { 34, 10, -2 }, { -583, 10, -2 }, { -165, 10, -2 }, { -622, 10, -2 }, { -79, 10, -2 }, { 26, 10, -2 }, { 31, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1243657, 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 { 3098, 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, 18, 20, 23, 29, 31, 26, 30, 12, 7, 19, 25, 9, 15, 6, 8, 27, 24, 17, 4, 21, 13, 28, 3, 22, 11, 5, 10, 16, 2, 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 { "31", "1 -0.57", "10 0.3", "11 -0.14", "12 0.05", "13 0.58", "16 0.1", "18 0.28", "19 -0.15", "2 -0.68", "20 -0.15", "22 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "4 -0.66", "42 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.87", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "7 0.44", "9 0.37" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 5 donor", "4 12 14 15 17 rings", "5 4 6 7 8 10 rings", "6 11 16 19 20 21 22 rings", "6 23 24 25 26 27 28 rings", "6 5 6 7 9 11 16 rings" } } }, count { heavy-atom 29, 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 } } }