104753
  -OEChem-05052412343D

 39 41  0     1  0  0  0  0  0999 V2000
    0.7397    2.4235   -0.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    1.8418   -1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -2.1509    1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -0.3835   -0.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    1.5853   -1.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.4008    1.2329 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -1.5998   -1.4347 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -0.5403    0.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.2922    0.7265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -0.5615    2.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249   -2.5564   -0.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978   -0.1556   -0.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    0.2550   -0.0475 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6316   -0.4563   -1.1395 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8664    1.7255   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528   -0.9417   -0.6854 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2252    2.2655    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    1.6146    1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579   -0.4989    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287   -1.5539   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    0.1295   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    0.4496   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    0.1397   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.8358   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    3.3576    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    1.9570    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    1.3909    2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231    2.2736    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -2.2915   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    0.3758   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946    1.0421   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    3.3626   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    2.6780   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -1.2900    3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151   -2.5836   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -3.3059   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -3.0209    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871   -1.0987    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924    0.3218   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 32  1  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3  9  1  0  0  0  0
  3 37  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  2  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  2  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 19  2  0  0  0  0
 10 34  1  0  0  0  0
 11 20  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 22  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104753

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.68
10 -0.85
11 -0.85
12 -0.8
13 0.62
14 0.37
15 0.56
16 0.37
18 0.37
19 0.55
2 -0.68
20 0.55
21 0.28
22 0.78
29 0.4
3 -0.38
32 0.4
33 0.4
34 0.4
35 0.4
36 0.4
37 0.4
38 0.37
39 0.37
4 -0.43
5 -0.57
6 -0.79
7 -0.82
8 -0.7
9 -0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 10 donor
1 11 donor
1 12 donor
1 2 acceptor
1 2 donor
1 5 acceptor
1 7 donor
4 6 9 10 19 cation
4 7 8 11 20 cation
5 6 13 15 17 18 rings
5 7 8 13 14 20 rings
6 6 9 13 14 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0001993100000006

> <PUBCHEM_MMFF94_ENERGY>
66.45

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.586

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18270679886760501727
10948715 1 18192422194035646864
11578080 2 17173259495983717988
12293681 4 18187649093589442585
12730499 353 18057890332528446627
13004483 165 17841704115593983190
13134695 92 17774426188315677972
14142880 1 14955477867576823209
14181834 199 17917715703562689028
14817 1 8426597252538102856
15163728 17 17462030922214341012
15238133 3 16415211027378604723
16945 1 18115312150894663246
17876694 64 16845014489798263794
18186145 218 18260822671071547965
19765921 60 16626850732771222976
20691752 17 17604153618879171565
21503847 285 18335985251655616213
23419403 2 17826834470320118450
23526113 38 17969232156957013254
23557571 272 17680437937704534819
276578 36 16226042284411355841
427121 178 17023180556764997289
5281201 14 18342454816653958941
5337951 7 18186515514544422478
633830 44 18040708161299790949
7495541 125 16988267777587249383
81228 2 17693960504912938718

> <PUBCHEM_SHAPE_MULTIPOLES>
388.54
6.24
2.45
1.9
9.03
0.1
-1.33
0.03
2.49
-2.51
0.29
0.05
0.28
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
834.016

> <PUBCHEM_SHAPE_VOLUME>
211.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$