308835
  -OEChem-05191318083D

 40 42  0     1  0  0  0  0  0999 V2000
   -1.1730    1.8885    0.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    0.1919   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930   -0.1408   -1.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535    2.4784   -0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    0.6615    1.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -3.6539   -0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -1.6315    0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -3.5611    1.3758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -0.2690    0.0885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3113   -0.7946   -0.5970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3541    0.8812    1.0581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1634    0.3641   -1.1269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4167    1.4033   -0.0368 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9187    1.5874    1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825    0.1340   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    0.3294    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619   -2.9974    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -0.1375   -1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    3.4903    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    0.1699    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217   -0.2686   -1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -0.1253   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -1.1065    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -1.4243   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802    0.4788    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    0.8417   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    0.9858    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    2.3628    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    2.1300    2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215   -1.1925    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686   -0.5645   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -0.2700   -2.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    3.9875    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626    3.0790    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    4.2396   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891    0.2962    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -0.4913   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986   -0.2353    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857   -3.0039    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -4.5545    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  8 17  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
308835

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
41
28
42
21
35
9
33
47
32
44
36
38
58
1
31
3
10
49
53
54
39
23
43
46
55
30
45
16
40
13
19
24
4
34
15
51
37
14
56
50
57
52
26
60
8
11
12
17
20
29
27
5
48
59
22
6
25
18
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.3
11 0.28
12 0.28
13 0.56
14 0.28
15 0.08
16 0.08
17 0.69
18 -0.15
19 0.28
2 -0.36
20 -0.15
21 -0.15
22 -0.15
3 -0.68
30 0.37
31 0.4
32 0.15
36 0.15
37 0.15
38 0.15
39 0.37
4 -0.56
40 0.37
5 -0.36
6 -0.57
7 -0.73
8 -0.8
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
6 1 9 10 11 12 13 rings
6 15 16 18 20 21 22 rings
7 2 5 9 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0004B66300000002

> <PUBCHEM_MMFF94_ENERGY>
76.8294

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.038

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16191492231832406019
107951 10 18268718212151295855
11578080 2 17026804615910046180
11582403 64 16044132462030972080
11796584 16 18338524024421116526
12500047 106 18410291372451492806
12553582 1 17976828910295131342
12714826 92 18264778825034564662
12788726 201 17971209241930139002
13140716 1 18193276527676747107
14022347 108 18191567852421433707
14115302 16 18334007328382711036
15163728 17 17534888694360687373
15375358 24 17489012783020112328
16752209 62 18335410292493483483
16945 1 18408885148213129325
19049666 15 18273496762710778838
19765921 60 18053946156480606101
19784866 135 18263652920853893211
20600515 1 17756672554957014045
20645476 183 18335139743744573845
20645477 70 16702021942403083668
20871999 31 18343299245309735492
21330990 113 18267610007779101883
21452121 199 17832422373017026398
22907989 373 18263087767666281559
23493267 7 18411418384670501586
23557571 272 18046615978392787632
23559900 14 17845371056055458900
25 1 17915175707143745605
2748010 2 17909815862798859987
3759504 43 18337116648708952641
394222 165 17550674305638851209
4921388 177 18408328786966270022
6049 1 18129665334623665688
81228 2 18338790243114140209
8809292 202 18273212010552442184
9709674 26 18130775811250447520

> <PUBCHEM_SHAPE_MULTIPOLES>
407.57
7.61
3.41
1.52
6.78
2.41
0.03
-1.63
1.66
-6.14
-1.19
0.54
-0.01
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.744

> <PUBCHEM_SHAPE_VOLUME>
221.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$