114725
  -OEChem-03252322073D

 34 36  0     1  0  0  0  0  0999 V2000
   -0.3605    3.0560   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077    0.5887    2.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958   -3.1243    0.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -1.0642    0.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -2.8609    1.3329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    1.9463    0.8409 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7281    1.4628    1.3976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4999    0.9644    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    0.8259    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -0.3975   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -0.3926   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    1.4869   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    1.4485   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -1.1590   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -0.9811   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -2.4047    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    0.7111   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    0.8630   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -0.6163   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -0.3529   -1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    2.3324    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711    2.3276    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    2.5275   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    2.3960    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -2.1987   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -1.9209   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    2.7101   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    1.0779    3.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614    1.1464   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    1.3547   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639   -1.2319   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -0.8116   -2.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -3.8008    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -2.2732    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114725

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
10 0.12
11 0.12
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.69
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.37
34 0.37
4 -0.29
5 -0.8
6 0.42
7 0.42
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 donor
6 8 10 12 14 17 19 rings
6 9 11 13 15 18 20 rings
7 4 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0001C02500000001

> <PUBCHEM_MMFF94_ENERGY>
101.6731

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.692

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16255962070241177498
10863032 1 15864068801414092744
11640471 11 16661193875311738204
11961588 58 17389366423205443517
12035758 1 17979076307729798475
12716301 132 18046332304334819090
13132413 78 17689982454305008162
13544592 271 17984132940442164704
13583140 156 16733550554025015328
14251745 187 18200023087642564785
14817 1 16400082876118048746
15210252 30 18114732755543946565
16945 1 18129947754155629716
17357779 13 17833833051121437495
18186145 218 18408890624312230412
19765921 60 18336551516764315511
20511035 2 17045948354225824881
20645476 183 17895188960719525326
20691752 17 18336536158056366497
20905425 154 18128524981819504309
21330990 113 17828241888380510211
21731228 192 12251908108983016172
22112679 90 17479179661158607738
22182313 1 17694794308415555132
22802520 49 18199477725727816212
22907989 373 17904526026679830774
2334 1 18341047514230954757
23382010 3 18409448128231257076
23388829 49 17110733267773426866
23402539 116 18412537730657957748
23419403 2 17628928012375683314
23493267 7 17603584153438672019
23526113 38 18200313345869476890
23559900 14 18342178899797601588
25 1 18409450267299147639
2748010 2 17188967359289194477
3060560 45 18189314901255949981
3323516 105 18201717409628540381
353137 74 18269562654039906396
5262128 65 17702965633771689564
6992083 37 16682318409964355915
81228 2 18272665536273423408
84936 31 15358794778463211944

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
5.06
2.9
1.54
0.61
1.05
0.46
-0.91
-3.34
0.16
1.07
-0.37
0.13
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.722

> <PUBCHEM_SHAPE_VOLUME>
202.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$