71137435
  -OEChem-04232414113D

 40 40  0     0  0  0  0  0  0999 V2000
    0.4639    1.0908    0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -3.7601   -0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -0.2556    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -1.1852    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -0.1067    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    0.8692    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -1.0468    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774   -1.4831   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -2.4127   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953    1.7322   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -2.5617   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -0.2816   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181    0.9451    1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611    0.8474   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525    1.6385   -1.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460    2.9025   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    1.5599   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    1.5077    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615   -2.0426    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -0.6471    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373   -1.6032   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177   -3.2599   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -0.7190   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844    1.5554    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    1.3660    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095   -0.0493    2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    1.5414   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    2.5482   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712    0.7937   -2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    3.8228   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    3.0818    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    2.7378   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379    1.7574    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597    1.0339   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458    1.6292   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758    2.5714   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    1.1822    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    2.5888    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    1.3456    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -3.6840   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 33  1  0  0  0  0
  2 11  1  0  0  0  0
  2 40  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71137435

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 -0.28
11 0.08
12 -0.29
13 0.14
14 -0.28
15 0.14
16 0.14
17 0.14
18 0.14
2 -0.53
21 0.15
22 0.15
23 0.15
3 0.03
33 0.45
4 -0.14
40 0.45
5 0.08
6 -0.17
7 0.28
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 13 hydrophobe
1 2 donor
3 10 15 16 hydrophobe
3 14 17 18 hydrophobe
6 3 4 5 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
224

> <PUBCHEM_CONFORMER_ID>
043D789B00000005

> <PUBCHEM_MMFF94_ENERGY>
46.5952

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 17686066394100389044
10871710 139 17898302842248288668
11221954 11 17390777873955588077
11543360 7 15195272153943333680
11725454 13 16952791871286066189
12173636 292 18340762667810567965
12403814 3 18187089498195097729
12730499 353 18194684766186609769
13083527 12 17243895473490697873
13134695 92 17251734664214809031
13583140 156 17241322452302642618
14614273 12 18409442622062428614
15309172 13 18341056198897394817
15342168 16 18265619779989960629
16945 1 18270105950302401467
17134986 127 18265616476911807046
1741750 31 18411413995061061272
18186145 218 18272378542411105376
18219364 16 18339085882407956649
18785283 64 17904209130970802523
19786989 88 18046901585454961269
20645477 56 18342465875994110442
21524375 3 18262232218559933794
21864079 5 17822863099304783556
22907989 373 18265886041759375693
23227448 37 18267306606735875644
23419403 2 16552056244123628615
23557571 272 17985561171797527918
23558518 356 18261102007092060370
23559900 14 18060423500519595194
238 59 17395256193536920693
27216 239 18040722458766312689
2748010 2 18269843012520662715
3060560 45 17979068289163149494
394222 165 18044091259097884522
458136 41 18127147281165952267
474 4 18051407366883760385
633830 44 17630619915984275961
7615 1 17969481858155727242
7808743 9 18263371429251331012
81228 2 18121780800923105826
9862522 239 17750495335228609572
9925002 15 17903657494071853111

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
6.92
3.44
1.37
6.25
2.19
0.02
-6.39
0.57
-2.14
1.16
-0.31
-0.67
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.391

> <PUBCHEM_SHAPE_VOLUME>
209.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$