2286
 OpenBabel05082101303D

 49 52  0  0  1  0  0  0  0  0999 V2000
    5.4568   -3.1944    0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7178    0.0341   -1.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    0.1236   -0.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -2.0866    0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    2.0652    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687   -1.9516    0.3849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7951   -0.8259   -0.0528 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3065    1.5269   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390    0.9681    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -2.8533   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9866   -0.5760   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    3.0551   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222    2.9882    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332   -0.7480    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117   -2.0843   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    1.3692   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997    0.3981    1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    1.2550    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    0.5113   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.5914   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133   -1.0854    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    0.8887   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -0.6287    1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    0.7747    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526   -0.5153   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483   -1.8886    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8091   -0.4031    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -2.5813   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589   -3.4050   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7743    0.0605   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3184   -1.3584   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    2.6486   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    3.9113   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    3.4600   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    3.7463    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    2.4770    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    3.5326    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8373   -0.2368    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157   -1.0402   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567   -2.9223    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6822   -2.3031   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    1.5610   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    0.7069    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    1.3348    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    0.8808   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    0.7414   -2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -1.0720    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    0.5812    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110   -0.8657   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  1  0  0  0
  8 16  2  0  0  0  0
  8 18  1  0  0  0  0
  9 17  2  0  0  0  0
  9 19  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 22  1  0  0  0  0
 16 42  1  0  0  0  0
 17 23  1  0  0  0  0
 17 43  1  0  0  0  0
 18 24  2  0  0  0  0
 18 44  1  0  0  0  0
 19 25  2  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2286

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.3
10 -0.05
11 -0.05
14 0.38
15 0.38
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.3
20 0.08
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.1
27 0.1
28 0.1
29 0.1
3 -0.36
30 0.1
31 0.1
4 -0.36
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.29
6 -0.05
7 -0.05
8 -0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 5 12 13 hydrophobe
6 8 16 18 20 22 24 rings
6 9 17 19 21 23 25 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000008EE00000011

>  <PUBCHEM_MMFF94_ENERGY>
109.9638

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

>  <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18342739645762659844
11796584 16 17749387121754141443
12633257 1 15984817173014123058
12760667 363 18341051830699409075
12892183 10 14835862633145628296
12954195 1 18188199919699675949
13004483 165 17703785938023360721
13533116 47 18272930544276481618
13631057 29 18340211796148870258
13914758 101 17775289344605503169
14251764 75 9222644710499441514
14429115 67 18342742896947687086
14848178 5 18337106770727374490
14866123 147 18268151946915989465
15003188 33 18040159534609101917
15052358 14 18187354416705735759
15119646 104 18343589516759198403
15183329 4 17240194435208894703
15342168 16 8502656995454090264
15475509 8 17603584102379346565
15510800 12 18198338456211046998
16760501 71 10015575116775764859
17349148 13 16271100361819012565
17492 89 18198064677920816166
17834072 32 9007052453312832714
17980427 23 10591752200028194449
18222031 100 17703522085165642308
20832881 197 18411418445037550817
21033648 29 15123240883775397657
21279426 13 18261946372044838285
21315764 119 18113052736346718103
21458453 9 14116940469797482454
22079108 93 10303816488323049889
22907989 373 12108946343481374832
23559900 14 18191300684039223905
2838139 119 9079116627087768434
3004659 81 17967529090918049170
3459 83 18408326562653408121
3472631 163 8358254843633818610
3729539 64 18334853892666278387
437815 12 18411697690720486569
46194498 28 17313104206529627734
463206 1 18339078306138913362
474113 269 17917139495177568551
5207 123 18334294266605294791
57307002 182 14332828427149780498
59755656 520 18121215377565024149
7808743 9 8934706782674938860
7970288 3 18339364161992821946
8988823 20 17703787067393829968
960060 61 18041845128641126652

>  <PUBCHEM_SHAPE_MULTIPOLES>
491.01
14.38
3.18
1.44
7.8
0.39
0.17
13.2
-3.32
-2.75
0.18
0.27
-0.45
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1052.493

>  <PUBCHEM_SHAPE_VOLUME>
274.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
