44237406
  -OEChem-04162408333D

 40 41  0     0  0  0  0  0  0999 V2000
   -2.8953    1.9471   -0.6508 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -2.2942   -1.1884 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    0.9818    2.0030 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    1.5813   -0.0892 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -0.0612    0.6608 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -0.2060   -1.9655 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -2.1023   -1.2609 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727   -1.6812   -1.0406 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -1.5505    1.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532    2.3062   -0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    2.6859   -1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296   -1.9795    1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086    0.2972    1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    1.9054    0.7557 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -0.4714    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238    0.1486    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    0.5166    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440   -1.1251   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    1.2448   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -0.3664    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    1.3107    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    1.8258   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854    0.2145    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    0.2472   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -0.7799   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -0.2153   -2.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -1.5780   -2.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111   -0.7361    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081   -2.0662    2.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122    1.6698   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -1.2174    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    2.6963   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -0.1963    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    1.6618    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671   -2.3327    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379    0.4084   -3.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -2.1873   -3.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524   -1.7217    3.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282   -1.4754    2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4655   -3.1137    2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 28  2  0  0  0  0
 14 21  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 29 38  1  0  0  0  0
 29 39  1  0  0  0  0
 29 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44237406

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
60
27
52
38
49
42
57
30
31
24
28
16
61
47
39
50
12
51
32
36
3
25
2
56
34
37
35
53
21
46
13
6
40
20
58
11
48
7
59
55
41
18
29
9
10
54
33
44
17
43
14
8
22
23
5
19
15
4
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 1.5
10 -0.65
11 -0.65
12 -0.43
13 -0.57
14 -0.76
15 0.42
16 -0.14
17 1.02
18 1.02
19 -0.15
2 -0.08
20 -0.15
21 0.2
22 -0.15
23 -0.15
24 -0.06
25 -0.05
26 -0.15
27 -0.11
28 0.81
29 0.28
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.42
35 0.4
36 0.15
37 0.15
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 11 acceptor
1 13 acceptor
1 14 donor
1 9 acceptor
1 9 donor
5 2 24 25 26 27 rings
6 16 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02A3025E00000001

> <PUBCHEM_MMFF94_ENERGY>
71.2822

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15410601575972705120
107951 10 18046067065178180951
11014199 57 17767111373922515623
11089746 13 8502384286727319720
11370993 144 15841561776923780782
11552529 35 15911900924687601823
121448 382 16153699921399641729
12166972 35 16732984241401896908
12422481 6 18057348153126455403
12553582 1 18272370927059439421
12596599 1 17313389993764481103
12633257 1 16128658535228632371
12714826 92 18411416194374564477
128620 24 18040714770716369400
13135754 10 18263662718380780689
13224815 77 18060411400631247782
14251764 30 18188786057912743355
14765038 42 17274833513907679162
15537594 2 17988371458808829326
15788980 27 18341604902449595640
17349148 13 17095516280237469872
1813 80 18335989765391593741
20681651 13 17059473219389360223
20775438 99 14639393361816712907
20775530 9 17410464982154896407
21095088 737 12612759042332602775
21315759 227 17895188952124693035
23402539 116 18187635874307787968
23559900 14 17774991350910395232
329604 57 17531250616347224459
4921388 177 18187080620750871901
6086070 43 8935004733367801384

> <PUBCHEM_SHAPE_MULTIPOLES>
526.54
11.34
2.55
2.26
6.33
0.37
-0.13
-3.79
3.09
-2.09
-0.57
-1.99
-0.99
1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1110.557

> <PUBCHEM_SHAPE_VOLUME>
298.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$