522171
 OpenBabel05082101313D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.0862   -0.4017    0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -2.4483   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    1.5275   -0.5756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729   -0.1060    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -0.5874   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    1.3835    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -0.3865   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -0.6555   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883    0.6986   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047   -1.2875   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -1.4682    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    1.2631   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -0.9036    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    0.4620    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329    2.9100   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -0.6537    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -1.6429   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -0.0231   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608    1.7196    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    1.9894   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    1.5882    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451   -0.0710    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -1.4569   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9296    0.1464   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -2.5323    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354    2.3206   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405    1.0905   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -1.5271    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397    0.9008    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276    3.0605    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    3.2973   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    3.5094   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
522171

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.63
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.37
2 -0.57
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.87
5 0.28
8 0.09
9 0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
3 4 6 7 hydrophobe
6 8 9 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0007F7BB00000008

>  <PUBCHEM_MMFF94_ENERGY>
54.6031

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18259700108011370360
10219947 1 18409731750749793555
10465860 228 18057334889755833291
10967382 1 18410011052393736286
10980938 120 18407478868730885298
11086676 242 18261385603686831568
11132069 177 18341326687099991672
11471102 20 18334853930929879150
12251169 10 18335704970352532323
124424 183 17821447950202902371
13132413 78 18341614827792462804
13140716 1 18264198287775284786
14144814 61 18410857667978774387
14178342 30 17979618350220259418
14251717 144 18410009944614031311
14993402 34 18411984680129237318
15196674 1 18410293575559043809
15442244 35 18411135861505681130
15775835 57 18202004347729811323
16945 1 18337378388690505982
17802600 8 18410288121298698509
17844478 74 17458057153588155174
18522853 276 18412825789766661921
200 152 18271515460591192367
20606313 2 18409729564764277839
20671657 1 18193000541283521669
21267235 1 18410582776955151130
21524375 3 18413389851916458031
22094290 62 18337955713213788148
23184049 59 18409728465136696438
23402539 116 18201146715511623687
23463225 33 18408324362949572940
23557571 272 15841282501666723041
2748010 2 17905875995209957022
7832392 63 18268425918225832174

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.97
7.34
2.32
0.74
5.44
0.96
-0.03
-0.37
-1.05
-0.47
0.23
0.15
0.04
-0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
594.024

>  <PUBCHEM_SHAPE_VOLUME>
170.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
