132317822
  -OEChem-06192423313D

 38 39  0     0  0  0  0  0  0999 V2000
   -3.0813    0.7737    2.2058 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    2.4545    0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -1.8861    1.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721    0.0085   -0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -0.6644   -0.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    0.6230   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    1.0406    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    1.7051   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    0.4570   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    1.4024    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    2.0689   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    0.6947    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433    0.0685   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -1.8100    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    0.5441    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -0.0822   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    0.1556   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -2.9821   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985   -4.1807    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185   -0.3912   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    1.9528    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    0.2874    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    1.3927   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854    2.6165   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    1.7603    1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    0.5390    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    1.2383   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    2.9156   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -0.7083   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495    0.9877    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -0.1279   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -0.3877   -2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.8549   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -5.0311   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -4.3509    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1902   -0.4588   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933   -1.3869   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972    0.3591   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317822

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.19
10 0.28
11 0.28
12 -0.15
13 -0.15
14 0.62
15 0.19
16 -0.15
17 0.08
18 -0.14
19 -0.3
2 -0.56
20 0.28
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.36
5 -0.73
6 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 2 6 7 8 10 11 rings
6 9 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
07E3027E00000001

> <PUBCHEM_MMFF94_ENERGY>
62.7926

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17913745268027623368
121448 382 17983575487967462132
12553582 1 17906745704117363774
12592029 89 18260818341111523548
12788726 201 16674714204821413458
13009979 54 17559399041541809051
13533116 47 18342457015941140003
13681431 1 18117843201071243982
14787075 74 17339556412058328605
15279307 12 18201434826202439215
15309172 13 18190183566928934444
15375358 24 17313377959503506933
15842332 3 17988093179646281777
15852999 172 18187365492577273954
16945 1 18410579444524350382
1813 80 17911531895555191814
20361792 2 18049440335991419742
204376 136 18263926720824116372
20559304 39 17632290142786989047
20645477 70 18261386733295171159
21033648 29 13191712413350115293
21054139 6 18055617667447224479
21524375 3 18130508651494725524
22182313 1 17458642124519684051
2255824 54 18412270501845194134
23402539 116 16299209354939282901
23419403 2 17175520049225517842
23526113 38 17605278371924003934
23557571 272 16733283325544022225
23559900 14 18336541638445062219
23598291 2 17987533527790107841
3060560 45 18261395606639589372
312423 11 17988370278051388835
4340502 62 18337105778531737831
458136 41 18264230117403219312
474 4 18269836574390988344
59554788 248 17607830570197666953
633830 44 17985854685262107568
70251023 43 18192149296456747163
7097593 13 17913497830898341451
7364860 26 18341046337626278030
7615 1 17987802899976272609
81228 2 16951404313355769237
81539 233 18334289907160735460
8272917 22 18335419062948362981
84936 31 18410005520745124966

> <PUBCHEM_SHAPE_MULTIPOLES>
381.73
7.15
3.23
1.52
8.48
4.09
0.27
-0.99
-0.81
-5.62
-0.18
0.64
-0.52
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.171

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
