69724015
  -OEChem-04242400233D

 42 44  0     0  0  0  0  0  0999 V2000
    7.2011   -1.8050    0.8395 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    1.1727    1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7077   -2.5608    0.4108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    1.8289    0.7816 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    0.8138   -0.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -1.4358   -1.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365   -0.3476   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -0.4512    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7618   -1.7180   -0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -2.8166    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313   -1.6050    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    0.7393    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    0.7097   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    1.8734   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907    1.9373   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    3.0147    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    2.9412    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.2684   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -0.4757   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    0.1451   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748   -0.1268    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487   -0.2419   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287   -0.7859    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025   -0.9011   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926   -1.1731    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0327    0.1914   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8121    0.2394    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8064   -1.5800   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499   -2.2083   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832   -3.5838    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314   -3.2237    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -1.7002    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1751   -3.4480    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    1.5081   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042    2.9813   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    3.9407    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    3.8035    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    0.9768   -1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    0.1407    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130   -0.0362   -2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.9984    2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6533   -1.2025   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 18  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 33  1  0  0  0  0
  4 12  2  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6 19  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69724015

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
12
23
6
5
13
24
25
31
19
15
14
26
22
21
3
11
17
8
2
20
30
9
29
16
4
18
28
10
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.19
10 0.41
11 -0.29
12 0.34
13 0.07
14 -0.14
15 0.2
16 -0.15
17 0.16
18 0.57
19 0.48
2 -0.57
20 0.12
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.19
3 -0.9
32 0.15
33 0.36
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
5 -0.55
6 -0.56
7 0.14
8 -0.17
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 cation
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
6 20 21 22 23 24 25 rings
6 3 7 8 9 10 11 rings
6 4 12 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0427E76F00000001

> <PUBCHEM_MMFF94_ENERGY>
60.2732

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10692045 39 12966587330412057356
11545043 162 18060134306721808448
12166972 35 17822577226128152351
12236239 1 18114466669877382404
12293681 160 11819264560119248261
12422481 6 17346609598841215199
12596602 18 18334010601707121984
12760667 363 18409728482759690275
12895837 130 10447633734512515730
13782708 43 17775288248750987726
13862211 1 18271241724845167719
14420673 8 18054514608566936142
14866123 147 18411144615540548537
15042514 8 18412830170517590541
15188451 53 18413383237471214740
15250474 111 18187365385725545394
17857418 61 18187082841159267082
19784866 34 8574170319005696109
20028762 73 18342738550372764230
21033648 29 17131537346151517696
21315759 148 17917430883392010554
2303208 19 17346046576210712900
23522609 53 18046100178543681461
23559900 14 18263638631977701457
23569914 152 13482458330367314466
270888 7 9943537301341582571
3004659 81 17822006544980377042
312425 54 17917439657197988842
465052 167 18339087097878413575
5104073 3 18201443592368210960
559249 180 18335700516787827621
5718773 13 18197494233234028999
57724786 102 14476673161688576776
59682541 52 14201658854656219184
59755656 215 18340204099066537119
7970288 3 18335136522546040962

> <PUBCHEM_SHAPE_MULTIPOLES>
481.42
15.75
3.04
1.24
15.95
0.82
-0.06
-13.66
1.61
-4.13
0.69
0.8
-0.2
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1038.046

> <PUBCHEM_SHAPE_VOLUME>
263.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$