2441058
  -OEChem-06192423183D

 22 23  0     0  0  0  0  0  0999 V2000
    5.4798    0.8040   -0.9867 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099    0.9356    1.0209 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803    1.0958   -1.1578 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    1.3422    0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -0.7854   -0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    1.5388    0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797   -0.7605    0.1793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188    0.2966    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -0.9173   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -0.8015    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    0.3874    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -2.1052   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -2.0404   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363    0.6407   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    0.3640    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717    0.0053    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    1.3751    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -3.0584   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -2.9639   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -1.6684    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488   -1.0701    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962    0.3744    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2441058

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
6
4
2
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 0.12
11 -0.15
12 -0.15
13 -0.15
14 1.24
15 0.57
16 0.35
17 0.15
18 0.15
19 0.15
2 -0.34
20 0.37
3 -0.34
4 -0.36
5 -0.36
6 -0.57
7 -0.55
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
5 4 5 8 9 14 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00253F6200000001

> <PUBCHEM_MMFF94_ENERGY>
36.8282

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18270675501984118384
11132069 177 18411408523309649376
11543360 7 15625926690371587449
12346645 44 18270683065210406651
12390115 104 18057621888187464185
13214271 11 17458064871802608823
13380535 76 18413103952880800382
13583140 156 16877936144598723081
14252887 29 12252178533631015648
14897335 6 18411974745912345910
15775835 57 18334012787623819130
16945 1 18196087734185628427
18186145 218 18273212002020698928
200 152 15985108517989203758
204376 136 18408042892246919027
20645477 56 18410857685432930552
21524375 3 18411695478474998354
23402539 116 18131062736566861812
23402655 69 18201152170125383732
23557571 272 18059585748808332462
23559900 14 18130788989006410968
25 1 18343582906376963178
26918003 58 11312057638686893508
2748010 2 18053934327971660139
3004659 81 18336835204831020710
366044 4 18411417310580849250
4990 188 17775571935804238350
5104073 3 18409726301027087666
6333449 129 18341046397639736571
6430166 295 18410006642037297330
7364860 26 18197777696215978006

> <PUBCHEM_SHAPE_MULTIPOLES>
294.01
9.07
1.74
0.79
8.18
0.68
0.09
-4.18
1.2
-0.73
0.07
0.07
-0.16
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.024

> <PUBCHEM_SHAPE_VOLUME>
165.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
