70640793
  -OEChem-04252416353D

 27 27  0     1  0  0  0  0  0999 V2000
   -2.5141   -2.0205    0.5094 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607   -1.3168   -1.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -1.5399    0.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    0.6686   -0.2263 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3354    0.9519    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961    0.6947    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    1.3792    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   -0.5671    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    1.7187   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -0.8324   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    0.2191   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -0.8048    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    1.4808   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598   -0.0315   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    1.0246   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    2.0028    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    0.3699    1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    1.0798    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    2.4656    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977    1.1301   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.3733    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    2.7052   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618    2.2880   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966   -0.7122   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167   -0.4748    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747    0.8935   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -2.2843   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70640793

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
7
16
26
9
28
27
11
15
30
21
3
19
14
8
17
22
24
6
31
18
12
5
10
20
4
29
23
2
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.19
10 0.66
11 -0.14
12 0.19
13 -0.15
14 0.14
2 -0.65
21 0.15
22 0.15
23 0.15
27 0.5
3 -0.57
4 0.06
5 0.14
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
3 2 3 10 anion
6 6 8 9 11 12 13 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>
1

> <PUBCHEM_CONFORMER_ID>
0435E49900000001

> <PUBCHEM_MMFF94_ENERGY>
27.0657

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18060142080638870572
12032990 46 18334859446258659491
12716758 59 18333729087722180441
12932764 1 18187942629066104080
13296908 3 18409173233128762331
15219456 202 18412265059804897921
15375358 24 18410850001277697017
16945 1 18193563272129807033
17134986 127 17612019387572853029
17990270 104 18129668491540594814
18186145 218 18262800653371305885
200 152 17632294579461910004
20201158 50 18343021081836764174
20279233 1 18410855485966621936
20361792 2 15984818225054601880
20645476 183 16660363679866850899
20645477 70 18272650134209151807
21501502 16 18342742866693070360
22445834 79 12679195876873283724
22721475 48 18272092677497607817
22802520 49 18411139138660608777
23402539 116 17969210295742054272
23552423 10 18187085065635808920
23557571 272 18261966265621177086
23559900 14 18408879634150335160
2748010 2 17901093437472606921
3248919 1 18060139795415588976
58051976 378 18410572928996107124
93112 12 18334013882539792716
9709674 26 18341333314276727446

> <PUBCHEM_SHAPE_MULTIPOLES>
269.1
6.43
1.82
0.94
0.23
0.2
-0.14
0.5
-1.17
-0.29
0.01
-0.24
0.19
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
553.293

> <PUBCHEM_SHAPE_VOLUME>
156.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$