17581
  -OEChem-10191916263D

 20 20  0     0  0  0  0  0  0999 V2000
    2.1106   -2.2969   -0.0642 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    2.2971    0.0642 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6321    0.6267   -0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -0.6266    0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    0.3023   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351   -0.3024    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530   -1.0182   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529    1.0181    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    1.3205   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821   -1.3206    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    0.9418    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -0.9417   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    2.3475   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -2.3477    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770    0.1219    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    1.8603    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    1.1041    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795   -1.1040   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   -1.8601   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -0.1217   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17581

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 -0.15
11 0.28
12 0.28
13 0.15
14 0.15
2 -0.18
3 -0.36
4 -0.36
5 0.08
6 0.08
7 0.18
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000044AD00000001

> <PUBCHEM_MMFF94_ENERGY>
48.7022

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408892845016317109
12897270 3 18410296951371449695
12932764 1 18200326432545053028
13140716 1 17977390756298669169
13380535 21 18266473009212347340
14325111 11 18410576158721660876
14576447 43 18056744654371449383
14897335 6 18337948966094752069
15219456 202 18340205176865762848
16945 1 18336558216739028998
193761 8 18265897947361181701
19973954 147 18337957761918320168
20201158 50 18261954149766569267
20525323 117 18409727357093156377
20645477 70 18411695461923182311
21040471 1 18336274444224067756
21501502 16 18338798892613797872
22344851 341 18190175689795052482
2334 1 18337114466543468550
23402539 116 18340193206491254831
23402655 69 18338782448207577421
23552423 10 18188498955969107670
23559900 14 17764029061295441590
241688 4 18117846494873310304
2748010 2 18264494992009538687
3248919 1 17676499340565471100
5084963 1 18202013160876277544
53812653 166 18343300357706206856
68250623 7 18267868289467878263
7364860 26 18270963423691104206

> <PUBCHEM_SHAPE_MULTIPOLES>
238.96
4.86
2.29
0.72
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.422

> <PUBCHEM_SHAPE_VOLUME>
144.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$