70222393
  -OEChem-04252404043D

 25 26  0     1  0  0  0  0  0999 V2000
   -3.5303    2.4486    0.2117 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7348    0.4938    0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -2.3153   -0.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    0.3258   -0.3558 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -0.3298    0.6120 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0580   -1.8729    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -0.1011    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -1.2841   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    1.0608    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744   -1.3159   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676    1.0273    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -0.1515   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    0.6834   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    1.3310   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.0053    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793   -2.2160    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -2.3154    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991   -3.2840   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    0.4988   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    1.9695    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -2.2206   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   -0.1708   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    2.0940   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192    1.8077   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    0.5701   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70222393

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
3
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 0.57
14 0.06
18 0.4
19 0.37
2 -0.57
20 0.15
21 0.15
22 0.15
3 -0.87
4 -0.73
5 0.44
6 0.37
7 -0.14
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 3 5 6 7 8 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
042F823900000002

> <PUBCHEM_MMFF94_ENERGY>
41.3724

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.537

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18264772047538884688
11206711 2 18271798073164504645
12173636 292 18339358677234546124
12346645 44 18410009922975612537
12491281 212 18334018314951362456
13380535 21 18342183207000803547
14123255 52 18339924805675158913
14614273 12 18261944176968435949
14897335 6 18339917109066851561
15669948 3 18194963165639435502
15775835 57 18408606933079874428
16945 1 18268706276294923947
1741750 31 18271806774715784721
18186145 218 17775292672540662216
19107657 9 18333736814326401284
20510252 161 18199190761603462696
20645476 183 17969788660364912014
20645477 56 18270970162515825824
20653085 51 18335433365099696706
20671657 1 18053666867410088563
21501502 16 18267857303379449867
21524375 3 18334571330539907106
23402539 116 18199173143795398446
23552423 10 18194957449011876467
23559900 14 17988924462493562872
2748010 2 18340775836206716551
305870 269 18334574594852409970
474 4 18040719134324170200
53812653 8 18411416237129097587
57096353 35 18341882013860846887
7364860 26 18055631716169308334
77492 1 17968365836330624544

> <PUBCHEM_SHAPE_MULTIPOLES>
274.15
6.38
2.27
0.9
3.12
0.21
0.08
-4.46
0.85
-1.12
0.1
0.53
-0.13
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.756

> <PUBCHEM_SHAPE_VOLUME>
157.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$