131752466
  -OEChem-03242320393D

 38 41  0     1  0  0  0  0  0999 V2000
    1.0799    0.7600    1.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    1.3054   -1.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -2.2921    1.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    0.3286    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    1.2153   -0.3805 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6249    0.5119   -0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3710    0.4300    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    0.9294    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579    0.8783   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -0.0992   -0.1055 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6434   -1.0012   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -1.0646   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -1.8503   -0.0932 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9325   -1.3657   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    0.4094    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227    2.6582    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872   -0.1706   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -1.5828   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    1.1602    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -0.4679    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390    0.3665    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.9980    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.9193   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    0.6592   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -2.7402   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -2.3746   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -0.3423    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693    1.3180    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    3.2222   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    2.7153    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    3.1981   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    1.7426   -2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749    0.8063   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -0.4911   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521   -0.8826    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   -1.0185   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -2.5819   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065   -2.8835    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  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 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131752466

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.14
11 -0.28
12 -0.18
13 0.56
14 -0.29
15 0.28
18 -0.3
19 0.1
2 -0.68
20 0.1
21 0.1
22 0.1
26 0.15
3 -0.68
32 0.4
36 0.15
37 0.15
38 0.4
4 -0.05
5 0.38
6 0.42
7 -0.2
8 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
6 4 5 6 11 12 13 rings
7 1 6 9 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
07DA621200000001

> <PUBCHEM_MMFF94_ENERGY>
73.9897

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17418091026905032867
10948715 1 17775010033474826905
11132069 177 18272083898832420200
11680986 33 17832703852367766995
12382932 28 18412826893098464425
12403814 3 17894915122332044700
12423570 1 18261398801741647196
12491281 212 17845948346108369491
13024252 1 11818998486889868573
13140716 1 18264776626311593528
13172582 1 18261116287277251897
13581323 91 18408326562225951696
14181834 199 17328272136859400599
144361 1 18044084872613337919
14817 1 17559417815044332941
15001771 113 18123189275565933551
15309172 13 18337680723653382426
15490181 7 18123461687797509771
15775835 57 18271248218307970875
15881359 60 18041549257356065469
16945 1 18200585883103588660
17844478 74 18189633669122338161
19868273 325 18411416258371734588
20525323 117 18334575715928402124
21501502 16 18201156662998739816
22344851 341 17832997043994396186
22802520 49 18269572648745321814
2334 1 18123472945049412300
23402539 116 18334853905497627164
23419403 2 16688444253383773113
23493267 7 17240765021456133649
23559900 14 18131354090775331814
238 59 16529733705358272101
241688 4 18341041986776720115
2748010 2 18050285066058934198
3286 77 17489017270949427430
5084963 1 18411125952926406646
5255222 1 18271238309807849936
528886 8 18334864908776623402
5845 1 18335408093375399549
63268167 104 18270965635324766899
69090 78 17846495916205773359
81228 2 18338789112973323529

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
4.84
2.14
1.32
2.46
0.02
-0.08
0.18
0.11
-1.06
0.06
-0.3
-0.07
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.753

> <PUBCHEM_SHAPE_VOLUME>
192.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$