68350309
  -OEChem-05102407593D

 37 38  0     0  0  0  0  0  0999 V2000
    3.7287    0.9822    0.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    2.3262   -1.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    0.8227    0.4237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    0.3894    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399   -0.5176    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190    1.9276    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    0.8830    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    1.7138   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -0.4952   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    0.8811   -0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481   -0.9330    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257   -1.0610    2.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    3.3602    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187    0.4657   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375   -0.4412   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -0.7700   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -1.5249    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -2.0748   -1.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577   -2.8296    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -3.1046   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.4448    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    1.5819   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2456   -1.6393    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -1.7384    2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -0.2508    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -1.6316    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    3.9167   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    3.4773    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    3.8322    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565    0.8472   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561   -0.7647   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    0.0149   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -1.3275    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -2.2894   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606   -3.6312    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194   -4.1204   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    1.9073    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 37  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68350309

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
18
9
4
25
6
23
22
14
21
15
12
13
16
2
19
24
3
8
5
7
11
10
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 -0.15
11 -0.15
12 0.14
13 0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.37
22 0.15
23 0.15
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
4 0.12
5 -0.14
6 -0.12
7 0.05
8 0.62
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 13 hydrophobe
1 2 acceptor
1 3 donor
6 4 5 10 11 14 15 rings
6 9 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0412F16500000001

> <PUBCHEM_MMFF94_ENERGY>
65.0284

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18260275143734523116
11067466 332 18262250983598909398
11582403 64 16530523502657433669
116883 192 17980757138875746069
12363563 72 18195248806260026863
12553582 1 18051991220073804595
12788726 201 17545615452227730276
14251757 17 18117825630571357741
14787075 74 15692042652490604493
14848160 33 18339918221653694727
15375358 24 18260543450546615593
15635459 17 18408046208257116099
15664445 248 14929338937753521011
16945 1 18272379697483072744
17138139 8 16767570642099839431
19049666 15 18260827056027707861
20645477 70 18341325669582989925
21197605 99 17762625384072800907
21285901 2 18041829628684586669
21731516 1 17912380735532063294
2255824 54 18343305906824902588
23184049 29 17977101258576380210
23419403 2 16665378496598197786
23559900 14 17968651619270335110
238 59 18340764952748844043
2748010 2 18045795734144317408
3060560 45 18341611568365491756
3797600 57 17059203920645057351
495365 180 18198041759437417001
5262128 65 18269560438000351131
81228 2 17690847757087029408
8272917 22 18272375282483474453
9709674 26 18335137592382657467

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
6.36
3.34
1.57
6.17
0.27
-0.09
-0.74
-0.13
-3.55
0.25
0.35
-0.56
1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
843.753

> <PUBCHEM_SHAPE_VOLUME>
219.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$