33925
  -OEChem-10091913293D

 43 44  0     0  0  0  0  0  0999 V2000
    1.0140   -1.4710   -2.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    2.2016   -1.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -3.4058    0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    0.7415    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981   -1.5773    1.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -1.5781   -0.2884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337    0.4032    0.3965 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    0.6098   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595    1.2558   -2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   -0.9050   -1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    1.1638   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    0.9968    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -0.9623    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    0.9537   -3.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    0.1981    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    2.1383    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -3.0342   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    1.0176    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    0.5472    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160    2.4876    1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    1.6919    1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808   -4.8163    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    1.3429    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    0.8971   -2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530    2.3453   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -0.1126   -3.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    1.3691   -3.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    1.4076   -4.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195   -0.6903   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    2.7958    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -3.4171   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -3.4589    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    2.1010    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    0.6122    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018   -0.0700    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    3.3815    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    1.9648    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -5.2999    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -5.0441    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -5.2024   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390    0.9544    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8593    1.0953    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365    2.4314    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33925

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
19
7
13
11
18
20
6
16
21
4
14
15
5
22
9
3
12
10
8
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.57
11 0.57
12 -0.14
13 0.69
15 -0.15
16 -0.15
17 0.58
18 0.58
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.28
23 0.28
29 0.15
3 -0.56
30 0.15
35 0.15
36 0.15
37 0.15
4 -0.56
5 -0.57
6 -0.42
7 -0.42
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 12 15 16 19 20 21 rings
6 6 7 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0000848500000001

> <PUBCHEM_MMFF94_ENERGY>
68.2361

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10948715 1 17418088857967952777
11578080 2 14898119403761630451
11582403 64 17560788940435361673
11640471 11 15554729979694930328
12633257 1 18339065077945168696
12716301 132 18123497095513315661
12788726 201 17695606834032483051
14022347 108 16968617515643906595
14178342 30 18338249236422967081
14787075 74 18054531126694528902
14817 1 13793713862709544740
15848702 105 16056299739666859565
16945 1 18259978288632536116
17349148 13 17968101979837308851
17980427 26 18200300035734373308
18981168 100 15120719914130211864
20600515 1 17255660414863142110
20602899 9 17544420575214666430
21330990 113 18117000988006973988
21524375 3 17060617832189584952
22182313 1 17534057476787110853
23419403 2 17684637740977146895
2748010 2 17976579192643652319
394222 165 17274816918254098825
4340502 62 18131074836106913233
474 4 17560805437436680217
5845 1 12813250435002752460
58807428 26 18411414020783451099
68419 9 17321847681717782740
81228 2 17980461683885579212
9999458 23 18341898463190172104

> <PUBCHEM_SHAPE_MULTIPOLES>
434.02
5.07
4.07
2.44
2.67
6.85
-2.27
-4.55
4.39
-0.04
1.44
-0.41
-1
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
912.405

> <PUBCHEM_SHAPE_VOLUME>
243.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$