71474157
  -OEChem-04192417013D

 50 51  0     1  0  0  0  0  0999 V2000
    3.5627   -1.7132    1.0038 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -1.0157    0.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    0.8105   -0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -1.9205   -0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304    1.4648    0.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477   -2.2620    1.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4363   -0.3784    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893    1.9909    1.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251   -4.2814   -1.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    2.7905   -2.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    1.9785   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    1.0928    0.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -0.8078   -0.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3581    0.1811    0.7017 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1909   -2.1389   -0.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7372    0.2858    0.0441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8796   -0.5794    0.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0949   -0.8497    0.9020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3626   -0.2663    0.2788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1578    1.1969   -0.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9059    1.3278   -0.9897 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3291   -1.0985   -0.1873 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3839   -3.0876   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    2.7766   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393    1.8724    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    2.6311    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356   -0.3720   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.1246    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -2.6475    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    0.7788   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -1.1556   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388   -0.4471    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429   -0.8547   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489    1.5695   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318    0.7453   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832   -1.0400   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -2.6518   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -3.3363   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    1.0433    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    3.2990   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    3.3169   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    1.7524   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812   -2.6412    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    0.0076    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411    2.9254    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -4.8686   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    3.7222   -2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679    3.1292    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639    3.3831    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7766    1.9445    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  6 18  1  0  0  0  0
  6 43  1  0  0  0  0
  7 19  1  0  0  0  0
  7 44  1  0  0  0  0
  8 20  1  0  0  0  0
  8 45  1  0  0  0  0
  9 23  1  0  0  0  0
  9 46  1  0  0  0  0
 10 24  1  0  0  0  0
 10 47  1  0  0  0  0
 11 25  2  0  0  0  0
 12 16  1  0  0  0  0
 12 25  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
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 23  1  0  0  0  0
 15 29  1  0  0  0  0
 16 22  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71474157

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
36
41
55
13
9
38
56
26
66
67
24
44
17
37
60
12
50
59
6
39
53
49
52
15
34
18
64
19
16
45
28
29
23
43
69
30
51
48
58
4
2
54
63
71
14
57
25
61
33
62
32
8
65
21
35
20
42
22
7
40
70
47
31
27
68
5
46
3
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.34
10 -0.68
11 -0.57
12 -0.73
13 0.28
14 0.28
15 0.28
16 0.3
17 0.56
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.62
23 0.28
24 0.28
25 0.57
26 0.06
3 -0.56
39 0.37
4 -0.56
42 0.4
43 0.4
44 0.4
45 0.4
46 0.4
47 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 3 17 18 19 20 21 rings
6 4 13 14 15 16 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
04429BED00000001

> <PUBCHEM_MMFF94_ENERGY>
67.3116

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.516

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18200599214534597088
10369192 42 18127978701315400836
10498660 4 17822850867290373077
10670039 82 18041572416252691204
11595378 159 17241032262959010192
12403259 415 18408886204822647892
13140716 1 18411135792986664850
13583140 156 17387383836648424882
14341114 328 17386286609769411024
14790565 3 18272658965010182448
15961568 22 17968103061642196860
17980427 23 17750518545210174141
18222031 100 11963381943329677760
20600515 1 17095812134848972815
21033648 144 18334284362284194469
21033648 29 18058721541665218928
23227448 37 17983011456030844668
23557571 272 17895769391617187535
23559900 14 18197497312118710634
3459 39 18056172874086327200
350125 39 18411703150156767288
5104073 3 18334860485202967505
621550 34 18410297978106205247
6287921 2 18190758452480550861
633830 44 17775008951216992836
6669772 16 18060427928367354982
7399639 24 18409166606294846471
7808743 9 18124029302914161456
9709674 26 18194682553898585823
9862522 239 18264469841208872740
9925002 15 17546449332907773039

> <PUBCHEM_SHAPE_MULTIPOLES>
464.12
10.48
3.88
1.41
2.81
1.93
0.47
-7.15
-3.28
1.78
1.77
-0.53
-0.51
2.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.139

> <PUBCHEM_SHAPE_VOLUME>
264.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$