2162873
  -OEChem-04232413163D

 38 38  0     0  0  0  0  0  0999 V2000
   -4.9237    0.4438    0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933    1.1430   -0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442   -0.8789    0.2250 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -0.2252   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    0.4064    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -0.3986   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    0.6107    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    0.6223   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -1.5763    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818   -0.7179   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    1.2753    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855    0.4617   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -1.7370    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    0.0241   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -0.5218    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2232   -0.0057    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2315    1.0741    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -1.1983   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    0.3939   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    1.3725    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -0.2298    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6828   -0.3552   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259    1.2333   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    1.5450   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -2.3748    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9899    1.4101    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5023    2.2597    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8599    0.6642    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    1.2940   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -2.6614    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -1.7671    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068   -0.7359    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292   -1.4432   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680   -0.9214   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466   -0.2180    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2431    0.7613    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9922    2.0007    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2105    1.3072   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2162873

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
50
31
47
45
61
49
51
13
52
33
39
57
15
35
59
28
8
62
53
56
20
2
18
42
48
41
19
5
58
23
11
25
54
14
40
10
24
6
55
12
22
32
34
60
44
9
27
26
36
37
3
29
7
17
21
43
46
30
38
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.12
12 -0.15
13 -0.15
14 0.57
15 0.34
16 0.28
2 -0.57
24 0.15
25 0.15
29 0.15
3 -0.55
30 0.15
31 0.37
4 0.14
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002100B900000001

> <PUBCHEM_MMFF94_ENERGY>
32.4513

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967253130679697384
106641 1 17676769868224672776
12236239 1 18131071511433077807
12714333 28 17132115753723839690
13073987 5 18114744811790523217
13288520 33 8358263648032087802
13533116 47 18341613664774216978
13668630 136 8790595988931168073
13685833 64 11602538719382837048
14123256 10 12751240307189539128
14251764 18 17240486943756187246
14251764 46 17703792514050365806
14729087 3 18409446965092061797
15048467 5 17489869353948640520
17834076 25 15626225710458383948
18006028 8 11386364846495241510
20281389 69 18411698773152680008
20645477 70 18189901920380723063
20735858 18 18113617893464683090
21130983 4 17989209252161717672
21150785 3 16128653059693878125
21637258 2 13190330305991285224
22224240 67 18335135414354314018
23035841 295 9295289434797302005
23402539 116 17676487285014576255
23402655 69 18408887304998933631
246663 6 11746933170828050112
26918003 58 17240492416203827505
28498 318 11458415843589698203
2916195 48 18272929444949535104
300161 21 18412262822844510887
33382 64 13118269370553508984
33532 11 12107781913095975976
3545911 37 18334299751468669719
4072396 5 17894629253936027786
4340502 62 16588024606488666890
465052 167 12396297054685759512
5104073 3 18042687195845320593
59682541 35 18261957448074625825
6025842 7 16773804662924045734

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
17.61
1.35
0.88
9.11
0.29
0.02
-9.12
4.94
-0.49
0.16
-0.8
-0.14
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.148

> <PUBCHEM_SHAPE_VOLUME>
197.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$