7570
 OpenBabel05082101303D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.3271   -0.6503   -0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853   -2.5273    0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949   -1.4808    0.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285   -0.5545   -0.6780 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    2.0351    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    1.0965    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    1.3549    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -0.0954    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    0.3989   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    1.4548   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    1.6747    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -0.9589    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -0.2373   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699    0.5912   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014    1.0384    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -0.6155    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    0.0825   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118   -1.0649   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568   -1.5419   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.5614    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    2.8035   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -0.3738    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256    0.1461   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    2.3928   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164    2.4185    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   -1.8951    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -0.9758   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    0.9313   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637    1.2975    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  2  0  0  0  0
  4 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  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 17  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7570

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
20
32
31
29
9
7
18
4
21
23
24
28
27
25
6
22
8
19
2
5
30
11
10
3
12
15
13
14
26
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.49
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 0.18
18 0.79
19 0.79
2 -0.49
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.48
4 -0.48
5 0.29
6 -0.14
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 6 8 10 12 14 16 rings
6 7 9 11 13 15 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
00001D9200000014

>  <PUBCHEM_MMFF94_ENERGY>
58.006

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16081084878897498781
10498660 4 11891334231436289927
11046707 91 18342452604128843513
12236239 1 18411984633354361836
12403259 118 11599718519671431995
12553582 1 18270943696457706646
12596602 18 15769486621081707635
12633257 1 15482382140388234263
12760667 363 18272086119947781687
12916754 54 18335419084460466909
13103583 49 17987817327198889435
13288520 33 18343021060198533852
13740256 8 18410856572524691464
13862211 1 18187925033228768258
14123255 352 8935004771880173291
14123256 34 18341058474961458390
14350574 20 18333732424901154820
14576447 43 18261390027614000538
15188451 53 15912749714053528119
15238133 3 13110968668699441130
1813 80 18337399244904353772
193927 3 18272375273518844159
19422 9 18412265029888203137
19784866 240 18408888442795956429
200 152 18113618949916147432
20621476 21 17775016656694628454
21054139 6 18186519900049416938
21267235 1 18413394241135339455
21713013 43 17894900846060920535
22393880 68 17894899729279771917
22646028 28 18413101749620287981
22950370 63 18411984645737908800
2297311 6 17703796881953289804
23402539 116 18336546002422017756
23559900 14 18336817697790090921
2767999 5 10737285753270778422
2838139 119 13551187788491284846
2871803 45 18040426711718272321
3004659 81 18187640323619242569
312423 11 18342465862708983393
3472631 163 11314031257827178699
351380 3 18342172254670804974
4028521 119 11963391825743255973
465052 167 18200034079165528087
5104073 3 18131914862125670249
559249 180 18342736274672430517
57724786 102 13254501107423710890
59682541 35 18272077337077116232
7970288 3 18337667516956832874

>  <PUBCHEM_SHAPE_MULTIPOLES>
369.31
12.63
2
1.01
4.19
0.21
0.04
8.7
1.66
-1.42
-0.37
-0.12
0.05
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
805.456

>  <PUBCHEM_SHAPE_VOLUME>
198.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
