25249076
  -OEChem-04252406173D

 41 43  0     1  0  0  0  0  0999 V2000
   -3.7840   -0.3328    1.5730 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946    1.0609   -0.1045 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.5490    0.0739   -0.9630 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8461   -2.8542   -0.4170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -0.0421    2.6674 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    0.9036   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    0.0552   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    0.5926   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    2.0098   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682   -0.3581   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293    2.2232    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    1.8542   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -0.5135   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1802   -1.0109    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    0.4286   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -0.3833    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966   -0.1420   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -0.0031    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    0.1632    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5448   -0.6194    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9321   -0.1374   -1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5506   -0.6093    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2505   -0.3717   -1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114   -2.0406   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    0.0533    1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8587    0.5341   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -0.3900   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351    3.0101    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -1.2516   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903    2.0894    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    2.4031    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528    3.1155   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370    2.7260   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5024   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146   -0.5358    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618   -1.4940    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    0.5278   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7866   -0.8057    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7089    0.0473   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5806   -0.7898    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0460   -0.3677   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4 24  3  0  0  0  0
  5 25  3  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 24  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25249076

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
33
46
50
39
7
34
53
5
38
8
51
36
23
40
28
26
6
44
11
47
22
29
55
32
37
24
35
10
31
54
45
9
43
48
19
17
41
27
18
21
16
25
49
42
2
14
30
20
52
15
3
4
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 -0.15
11 0.37
12 -0.15
13 -0.15
14 0.2
15 -0.18
16 0.04
17 0.23
18 0.33
19 0.11
2 -0.84
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.36
25 0.49
28 0.15
29 0.15
3 -0.57
33 0.15
34 0.15
37 0.15
38 0.15
39 0.15
4 -0.56
40 0.15
41 0.15
5 -0.56
6 0.1
7 0.37
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 cation
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 3 16 17 18 rings
6 16 17 20 21 22 23 rings
6 6 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0181453400000001

> <PUBCHEM_MMFF94_ENERGY>
78.0934

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.593

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 13254789157789363063
10670039 82 16009025052040735727
117089 54 17903355915061443466
11719270 70 17846780702370603014
12166972 35 17917713526004448328
12236239 1 17346322621758274589
13533116 47 18272369785378880040
13668630 136 18187365432537642755
13685833 64 18335422353088431894
13914758 101 18341333305845230361
14251764 18 17917713513672901108
14461889 52 14333406766034112510
15183329 4 14707208807596726894
15419008 47 17748818635852204861
15510794 2 17676488371899518346
21130935 74 18340771541044358906
21267235 1 18411703145909195046
21307412 95 17603880974724460938
21344244 78 17418088790335004384
2215653 11 17822010908957202842
23081809 10 18060147552042454272
23559900 14 17531250616173605877
23569943 247 18043810888297755258
23576562 1 14419001590120198159
3004659 81 15791735213167821870
34797466 226 16805327730090948972
3545911 37 16805599292240824833
5104073 3 13901365697602467174
5283156 175 17989488502646023139
59682541 35 15195276547937587362
59755656 215 16950276300081832275

> <PUBCHEM_SHAPE_MULTIPOLES>
498.41
22.58
1.75
1.47
1.17
0.2
-0.63
10.89
3.79
5.5
0.06
-1.93
0.12
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1062.199

> <PUBCHEM_SHAPE_VOLUME>
276.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$