PC-Compounds ::= { { id { id cid 68723480 }, 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 }, element { o, n, n, n, n, 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, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 26, 27, 9, 10, 11, 11, 12, 11, 15, 12, 13, 39, 7, 8, 28, 29, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 14, 16, 17, 38, 15, 18, 19, 20, 21, 40, 41, 42, 22, 43, 23, 44, 24, 45, 25, 46, 23, 47, 48, 26, 49, 26, 50, 51, 52, 53 }, order { single, single, single, single, single, single, double, 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, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 16, bottom 17, below 38, parity any, 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 }, conformers { { x { { 51159, 10, -4 }, { -14355, 10, -4 }, { -7311, 10, -4 }, { -27682, 10, -4 }, { -305, 10, -4 }, { -8516, 10, -4 }, { -21155, 10, -4 }, { -4164, 10, -4 }, { -1931, 10, -3 }, { -2295, 10, -4 }, { -16539, 10, -4 }, { -9772, 10, -4 }, { 11333, 10, -4 }, { -20893, 10, -4 }, { -29835, 10, -4 }, { 21972, 10, -4 }, { 16106, 10, -4 }, { -23246, 10, -4 }, { -41086, 10, -4 }, { 27322, 10, -4 }, { 26431, 10, -4 }, { -34569, 10, -4 }, { -43497, 10, -4 }, { 37127, 10, -4 }, { 36237, 10, -4 }, { 41584, 10, -4 }, { 5526, 10, -3 }, { -494, 10, -4 }, { -10341, 10, -4 }, { -23956, 10, -4 }, { -29422, 10, -4 }, { -11747, 10, -4 }, { 5183, 10, -4 }, { -28995, 10, -4 }, { -12219, 10, -4 }, { 6334, 10, -4 }, { -96, 10, -4 }, { 8759, 10, -4 }, { 406, 10, -4 }, { 18461, 10, -4 }, { 25099, 10, -4 }, { 8354, 10, -4 }, { -1662, 10, -3 }, { -48228, 10, -4 }, { 23965, 10, -4 }, { 22412, 10, -4 }, { -36442, 10, -4 }, { -52364, 10, -4 }, { 41252, 10, -4 }, { 39246, 10, -4 }, { 62915, 10, -4 }, { 59923, 10, -4 }, { 47009, 10, -4 } }, y { { -946, 10, -4 }, { 23309, 10, -4 }, { 1649, 10, -4 }, { 5539, 10, -4 }, { -20253, 10, -4 }, { 51554, 10, -4 }, { 46284, 10, -4 }, { 42151, 10, -4 }, { 31985, 10, -4 }, { 27885, 10, -4 }, { 9498, 10, -4 }, { -11552, 10, -4 }, { -15507, 10, -4 }, { -16935, 10, -4 }, { -771, 10, -3 }, { -11611, 10, -4 }, { -26066, 10, -4 }, { -30766, 10, -4 }, { -12721, 10, -4 }, { -21227, 10, -4 }, { 1589, 10, -4 }, { -35497, 10, -4 }, { -26461, 10, -4 }, { -17643, 10, -4 }, { 5173, 10, -4 }, { -4443, 10, -4 }, { 12721, 10, -4 }, { 52469, 10, -4 }, { 61567, 10, -4 }, { 52821, 10, -4 }, { 4655, 10, -3 }, { 4222, 10, -3 }, { 45738, 10, -4 }, { 28598, 10, -4 }, { 31809, 10, -4 }, { 27367, 10, -4 }, { 21686, 10, -4 }, { -6745, 10, -4 }, { -29522, 10, -4 }, { -35595, 10, -4 }, { -22702, 10, -4 }, { -28102, 10, -4 }, { -38164, 10, -4 }, { -5858, 10, -4 }, { -31555, 10, -4 }, { 9172, 10, -4 }, { -4617, 10, -3 }, { -30069, 10, -4 }, { -25174, 10, -4 }, { 15594, 10, -4 }, { 13716, 10, -4 }, { 15622, 10, -4 }, { 19369, 10, -4 } }, z { { -18861, 10, -4 }, { 1901, 10, -4 }, { 6948, 10, -4 }, { -5323, 10, -4 }, { 11948, 10, -4 }, { 2894, 10, -4 }, { -3787, 10, -4 }, { 14069, 10, -4 }, { -8846, 10, -4 }, { 895, 10, -3 }, { 1158, 10, -4 }, { 5986, 10, -4 }, { 18693, 10, -4 }, { -428, 10, -4 }, { -6101, 10, -4 }, { 8657, 10, -4 }, { 28643, 10, -4 }, { -1302, 10, -4 }, { -12605, 10, -4 }, { 84, 10, -4 }, { 7981, 10, -4 }, { -786, 10, -3 }, { -13517, 10, -4 }, { -9166, 10, -4 }, { -1268, 10, -4 }, { -9842, 10, -4 }, { -19004, 10, -4 }, { -4528, 10, -4 }, { 6949, 10, -4 }, { -12123, 10, -4 }, { 3425, 10, -4 }, { 22002, 10, -4 }, { 18523, 10, -4 }, { -12703, 10, -4 }, { -17214, 10, -4 }, { 2198, 10, -4 }, { 17726, 10, -4 }, { 24802, 10, -4 }, { 7902, 10, -4 }, { 23769, 10, -4 }, { 33922, 10, -4 }, { 36119, 10, -4 }, { 3075, 10, -4 }, { -17116, 10, -4 }, { 424, 10, -4 }, { 14641, 10, -4 }, { -8533, 10, -4 }, { -18649, 10, -4 }, { -15824, 10, -4 }, { -1247, 10, -4 }, { -26769, 10, -4 }, { -9527, 10, -4 }, { -21779, 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 "0418A31800000001" }, { 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 { 975039, 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 { 35554, 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 { "10305334 12 15082789940994363717", "10498660 4 18409442617904721846", "10871710 139 18261967253553780877", "10940486 97 17761760781201572546", "11049842 53 17693930796276395410", "11477941 20 18271258226310219932", "12173636 292 18051677859597193413", "12293681 160 18114461287740171610", "12553582 1 18339348743497598539", "12788726 201 18337103463196134347", "13009979 54 17972853918025708978", "13583140 156 16160751940093997081", "138480 1 15531363854534681641", "13965767 371 16102721846166385363", "14251757 5 18340772541966716333", "14790565 3 18125438606169796601", "14840074 17 18265628580768353585", "14955137 171 18266197157107658227", "15297060 5 17409361772354218728", "15475509 8 18202284706653634071", "15664445 248 18123453132386446691", "15842332 3 17898560991162695018", "16991981 162 18127146190265734612", "16994733 274 15430302643248262447", "20642791 239 18334288816808910185", "20642791 35 18339353175945818625", "20775438 99 17696142111891606749", "21033648 29 8141822594003903702", "21033650 10 18191615007199913598", "21344244 246 17405988934488820206", "22907989 373 18338787906414704413", "235170 7 17774455927397158430", "23557571 272 17985519235483714106", "23558518 356 17973715879586917451", "23559900 14 17907567374695058493", "24771750 20 17613155582942877453", "24893989 43 16546005670681542365", "26353 1 18199455731263525695", "312425 83 18124897680781906382", "3298306 158 17255961697981283908", "340366 18 17473260977213555738", "352729 6 17762596414517272025", "3534868 343 17975100229441232815", "532947 4 17763177342708357245", "5385378 56 8644844787377171495", "5895379 119 18193548970611794298", "6287921 2 17481137234100673547", "6669772 16 16974215163362724732" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52985, 10, -2 }, { 851, 10, -2 }, { 634, 10, -2 }, { 182, 10, -2 }, { 764, 10, -2 }, { 962, 10, -2 }, { 58, 10, -2 }, { -502, 10, -2 }, { -693, 10, -2 }, { -592, 10, -2 }, { 102, 10, -2 }, { 172, 10, -2 }, { -86, 10, -2 }, { -171, 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 { 1145708, 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 { 2886, 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, 49, 54, 123, 121, 32, 98, 127, 94, 93, 114, 108, 22, 125, 39, 58, 131, 77, 103, 75, 24, 119, 15, 110, 28, 26, 68, 9, 55, 88, 107, 83, 67, 40, 113, 74, 61, 126, 117, 51, 116, 65, 60, 118, 109, 66, 129, 120, 71, 16, 69, 95, 56, 89, 80, 105, 84, 101, 23, 99, 21, 96, 11, 53, 64, 5, 87, 18, 76, 12, 33, 25, 104, 35, 19, 70, 31, 20, 92, 10, 41, 111, 4, 102, 37, 115, 13, 42, 128, 106, 81, 63, 38, 124, 52, 17, 3, 46, 78, 7, 44, 36, 45, 122, 34, 57, 43, 62, 47, 82, 130, 8, 112, 14, 97, 30, 90, 86, 73, 29, 48, 2, 85, 100, 6, 91, 27, 79, 72, 59, 50 } } } } }, 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 -0.36", "10 0.37", "11 0.72", "12 0.41", "13 0.51", "15 0.31", "16 -0.14", "18 -0.15", "19 -0.15", "2 -0.84", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "3 -0.62", "39 0.4", "4 -0.62", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.87", "50 0.15", "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 { 62, 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 { "7", "1 1 acceptor", "1 5 donor", "4 2 3 4 11 cation", "6 14 15 18 19 22 23 rings", "6 16 20 21 24 25 26 rings", "6 2 6 7 8 9 10 rings", "6 3 4 11 12 14 15 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }