3084224
-OEChem-03252307073D
38 42 0 0 0 0 0 0 0999 V2000
-4.0940 1.8635 -0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9726 -0.3788 -0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 2.7232 0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 2.8909 0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9333 -3.5382 -0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 -3.3007 0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 0.2729 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4648 -0.8696 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8476 0.0917 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3983 -1.2207 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9614 -2.1718 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8732 -0.7445 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2492 1.5342 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4939 -2.3952 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 1.1740 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7836 -1.4520 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1114 0.9211 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6130 -0.3548 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6397 1.6615 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4479 0.5303 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6692 -1.8961 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0449 -3.1320 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2717 1.0318 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 3.2822 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5388 3.4771 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4899 2.2144 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2017 -2.4528 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5298 0.6462 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7532 -1.8377 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 -4.0477 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8487 1.2661 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8834 1.2635 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1152 3.7596 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 4.0500 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1529 2.5269 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 3.6093 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9853 4.4591 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2599 2.8587 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 24 1 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 14 2 0 0 0 0
6 11 2 0 0 0 0
6 22 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
13 19 2 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
19 20 1 0 0 0 0
20 28 1 0 0 0 0
21 22 2 0 0 0 0
21 29 1 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
3084224
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 0.09
11 0.4
13 0.08
14 0.4
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 0.16
23 0.56
24 0.28
25 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
4 -0.36
5 -0.57
6 -0.62
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 2 17 18 23 rings
6 6 8 11 12 21 22 rings
6 7 8 12 13 19 20 rings
6 7 8 9 10 11 14 rings
6 9 10 15 16 17 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
002F0FC000000001
> <PUBCHEM_MMFF94_ENERGY>
107.3205
> <PUBCHEM_FEATURE_SELFOVERLAP>
56.095
> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17407099429235274320
10411042 1 17833831573315291738
10616163 171 18048599510185404638
10967382 1 18411417315007561834
1100329 8 18410570695718614770
11578080 2 13916606058318509020
12173636 292 17906167708950988060
12293681 160 17986127411923576592
12403259 226 18189893106706184263
12553582 1 17979366265208889306
12788726 201 18058459707610674120
13140716 1 18338788027016595298
138480 1 18266458711445372150
14178342 30 17979898721163274816
14790565 3 18120662593413953596
15081414 286 18196942062761803303
15196674 1 18410854322463189655
15230672 131 17836352015841115296
15475509 8 17555760718989686750
16087824 20 17473545746488542597
16945 1 18123746719170951202
17492 89 18411416233045873903
19591789 44 18410572860202588847
19930381 70 18410571743521511523
20642791 178 18189896594963647736
21267235 1 18268155257866470671
221490 88 18408610257796167787
2334 1 18411699906681044218
23366157 5 18186518808731805202
23558518 356 17971190571607232587
23559900 14 18341045246693937978
2748010 2 17834667206916042254
335352 9 18410854317936348054
34934 24 18341887507140108514
350125 39 18337111172398848997
394222 165 17896595279664175304
474 4 18409165540852702729
5104073 3 18409450263457816171
5939293 188 18338793399725627370
6443956 14 18193840336180308100
7364860 26 18411698781315151642
7832392 63 18341325665056394422
84936 182 18272085054020737896
9709674 26 18409169904993740763
9981440 41 18120369023934996576
> <PUBCHEM_SHAPE_MULTIPOLES>
480.16
7.96
4.52
0.73
7.83
0.23
-0.02
2.02
0.83
-4.23
-0.02
-0.23
0.44
-0.57
> <PUBCHEM_SHAPE_SELFOVERLAP>
1107.419
> <PUBCHEM_SHAPE_VOLUME>
245.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$