25337150
  -OEChem-05072419383D

 37 39  0     0  0  0  0  0  0999 V2000
    0.4410   -2.2462    1.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003   -1.8468   -1.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -1.7794   -0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167    0.2158   -0.9447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253    0.7654    0.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127    0.4503    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -0.9936    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    1.0223   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -2.4529    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -1.5372    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.7372    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -1.7376   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622    1.2860    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -0.3516    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    2.3885   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371   -1.1384   -1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    2.6525    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    3.2027    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853   -0.4586   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8427    0.6521   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    1.8245   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    1.8194   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -3.3130    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -2.8307   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491   -2.1111    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144   -1.1662    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -1.3124   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -2.8053   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    0.8872    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    0.6591   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892    2.8252   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651    3.2867    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    4.2643    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629   -1.3744   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037    0.6080   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    2.7098   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524    2.6972   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25337150

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
12
6
35
25
48
45
44
52
57
29
43
22
15
49
23
54
42
18
55
30
38
32
14
47
51
31
36
7
33
26
24
8
9
16
21
50
20
3
11
41
40
39
4
37
2
56
10
19
28
5
13
46
53
17
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.14
11 0.62
12 -0.14
13 -0.15
14 0.17
15 -0.15
16 0.62
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.16
22 -0.15
27 0.37
28 0.15
29 0.15
3 -0.73
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.55
5 -0.62
6 0.03
7 -0.01
8 0.12
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 4 6 7 8 12 16 rings
6 5 14 19 20 21 22 rings
6 6 8 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
8

> <PUBCHEM_CONFORMER_ID>
01829D3E00000001

> <PUBCHEM_MMFF94_ENERGY>
56.2804

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18186793712767112885
10764073 3 17696709387113959160
11370993 70 18263070162690552933
12553582 1 18124599686775321513
13134695 92 17346600772672735600
13294875 104 18261656117727862986
14251757 17 18412549807736533800
14508225 48 18127711344132783166
14931854 50 18338518525807579429
15210252 30 17967818193446344844
15238133 3 18044081359256347291
15322687 12 18046615712653941701
18186145 218 18409739455868310411
20465049 17 18338243639800979217
20775438 99 17412420931989246775
21634736 98 18271808986502583604
221357 26 18341896273157498621
22393880 68 18336254670458245013
23503958 25 18041005067877750451
23536364 44 18051145691642864430
23557571 272 17898291855880200563
23559900 14 18341608222105842112
238 59 18199452407032866981
3524813 1 18334293154377745677
4028521 119 18334292085173585927
46194498 28 18272936050482889631
5262128 65 17988929925021972277
5281201 14 18342464771881911047
6287921 2 18046921647126375357
7399639 24 17478892048642138762
7808743 9 17750521869367382260
9709674 26 18339637944993549317

> <PUBCHEM_SHAPE_MULTIPOLES>
426.07
8.86
3.44
1.41
6.15
0.98
0.04
1.42
4.67
-1.67
-0.69
-0.24
-0.27
2.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.363

> <PUBCHEM_SHAPE_VOLUME>
229.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$