25240455
  -OEChem-05082423203D

 44 43  0     1  0  0  0  0  0999 V2000
   -8.2746    0.6533    0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2662   -1.3784   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562    0.4502    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -0.3774    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -0.4462    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    0.5225    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    0.3854    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -0.2537    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552   -0.4632    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    0.5950   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733    0.3154    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484   -0.2336   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437   -0.5363   -0.0360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9033    0.6414   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4197    0.2837   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872   -0.1580   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    1.0622    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    1.1388   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691   -1.0043   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -1.0511    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -1.0725   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818   -1.1207    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513    1.1721    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    1.1809   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827    1.0345    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959    1.0450   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -0.9496   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -0.8723    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603   -1.0884    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5200   -1.1528   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362    1.1826   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    1.3119    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    0.9845    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    0.9618   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484   -0.8642    0.8509 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.6724   -0.9152   -0.9062 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -1.2193   -0.8919 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.1958   -1.1593    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189    1.2609   -0.9517 H   1  0  0  0  0  0  0  0  0  0  0  0
   -5.8901    1.2972    0.8298 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.5270    0.9547    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4172    0.8894   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2936   -0.3744   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1107    0.1412    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 44  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  ISO  5  35   2  36   2  37   2  39   2  40   2
M  END
> <PUBCHEM_COMPOUND_CID>
25240455

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
33
5
24
3
2
19
29
25
12
27
14
7
16
15
31
4
10
9
11
23
32
20
21
6
17
18
13
8
28
26
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
14 0.06
16 0.66
2 -0.57
44 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
3 1 2 16 anion

> <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>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0181238700000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0818

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18343023294557318281
12091667 2 17458345235237442469
13533116 47 16950832627132425656
13885169 127 18412545384073375033
14123256 10 18410575080373386372
14251764 18 17749104482967627530
14251764 46 18410575084663085411
16120349 18 17895195550202074028
17834076 25 18410573985151451137
18006028 8 17988924470297812808
21150785 3 17530965782779908540
21315763 28 18409448081414267652
22224240 67 17240482520430619546
232437 2 18413671318324229191
23521765 1 18341894090839332320
246663 6 17561366184298049332
33684 2 18410573980856483848
4325135 7 18333168366709066774
59567204 34 18200877263262373897
67123 10 18409449198279461172
8209 1 18410573985156732388

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
31.29
0.88
0.61
11.33
0.09
0
0.99
0.79
-0.65
0
0.1
-0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.107

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$