146152987
  -OEChem-06142410173D

 50 52  0     1  0  0  0  0  0999 V2000
    4.6891    2.6221   -0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -0.4237   -1.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.8838   -1.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.4438    0.2659 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -1.2552   -0.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -1.3309    1.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984   -1.7065    0.6944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065   -1.5729    1.6439 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447    0.4366    0.1796 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2466    1.2978    1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -0.8956   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    0.2345    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    1.4727   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -1.8427   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -0.6833    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    2.4418    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212   -0.4721   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271   -0.7431    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -1.3996   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901   -1.1431   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -0.9201    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652    0.7080    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032    1.1667   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2599    2.5875   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5529    3.7486   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    0.8187    2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    1.7980    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -1.4320   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -0.0672   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    1.1579    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    0.4582    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    1.1582   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172    1.8533   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -2.1182   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609   -2.7702   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -1.5288    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -0.1292    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    2.2003    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    3.3757    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547   -0.5939   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -2.2035   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    0.1485    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -1.4621    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478    1.3063    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160    0.9163    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449   -1.3742    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2222   -1.9883    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8185    0.5665   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539    1.0014   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8127    4.7786   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 17  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  3  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152987

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
11 0.27
12 0.27
13 0.28
14 0.3
15 0.3
16 0.28
17 0.57
18 0.23
19 0.57
2 -0.57
20 0.09
21 0.06
22 0.09
23 0.2
24 -0.2
25 -0.18
3 -0.57
4 -0.81
46 0.37
47 0.37
5 -0.66
50 0.18
6 -0.8
7 -0.21
8 -0.21
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 4 cation
1 6 donor
5 1 9 10 13 16 rings
6 4 5 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61E1B00000001

> <PUBCHEM_MMFF94_ENERGY>
56.5408

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 11025784436382847170
10554248 39 17561085773956296559
10763959 59 18412267216063259468
11089746 13 15195565701957237546
11101153 10 18265331901749404645
11135609 149 16198199222939447908
11991303 11 17703505610198752911
12403259 118 18260548961321881397
12422481 6 18187085048730708045
12596602 18 18041279958579880331
12616971 3 18271799164334637326
12778500 126 17968655991452227202
13167372 99 18335419058368623776
13785724 45 18052258397933302402
14216079 64 9222933882695700565
14347329 18 18270673165754336729
15142383 8 18412257312496103824
15183329 4 16773524346849954371
15238133 3 17967543358456567629
17844677 252 18334864943342155131
17857418 61 12468627369919108771
18222031 100 14129052651498036270
193927 3 11891322145498759859
19958102 18 14333406744659944557
20281389 69 18272089435082285587
20511986 3 17560787871389405258
20715895 44 18272084972658815532
21033648 29 18342727533981284937
21054139 6 12319730350050023109
21315759 148 18041571329056402251
21859007 373 18271230626386177512
23559900 14 18190187776361226007
23569914 2 17766510877550076889
23569943 247 15647875030005877960
2748736 6 18341887460101540925
2838139 119 18341324514426866621
2916195 48 18410012178071066755
3004659 81 17988931098096826134
312425 54 17240198828949980675
314194 84 12757144710057686827
392239 28 16443056236076049741
4144715 1 18188220882838805843
5104073 3 17821722819609706515
57724786 102 18188491401765284332
633830 44 18337102488576538518
7970288 3 9293086022639892932
8988823 20 11383845852961676118
960060 61 13901643956007109156

> <PUBCHEM_SHAPE_MULTIPOLES>
471.98
18.62
3.05
1.3
13.66
2.77
-0.05
11.91
-0.87
3.57
0.47
-0.28
-0.28
1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.013

> <PUBCHEM_SHAPE_VOLUME>
270.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
