118225
 OpenBabel05082101313D

 38 37  0  0  1  0  0  0  0  0999 V2000
   -2.4422   -0.5838   -0.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.0648   -0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    0.2024    1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -1.6573    0.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    0.6390   -0.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2706    0.4552   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    1.0738    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    1.7582   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    0.7815    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    1.5790   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336    1.4836    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    0.5116    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -1.6566   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -2.8642   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -1.1220    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4493   -0.5355    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    1.3874   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -0.3330   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    0.1245   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    0.5978    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    2.1505    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    2.5344   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    2.1205    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -0.2894    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    1.1559    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    1.3107   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    2.5197   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420    1.3571    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368    1.0745   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    2.5575    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -3.1007   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682   -3.7179    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -2.6806   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -1.8010   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -1.7049    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387    0.0400    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0562    0.1525    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107   -1.3256    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  6  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118225

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
251
59
247
365
80
496
252
10
283
373
21
16
260
24
242
265
60
311
335
37
356
106
46
33
296
315
544
38
538
18
71
372
428
30
132
470
400
202
34
186
17
7
26
517
105
540
166
111
35
175
32
42
243
300
466
228
67
72
352
266
47
286
475
25
457
6
307
48
302
43
78
120
434
394
108
41
39
194
290
74
188
278
183
14
390
221
97
212
277
121
15
297
31
70
8
56
210
275
510
203
63
100
11
4
138
68
415
91
3
64
5
174
205
165
12
92
303
379

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
12 0.66
13 0.66
14 0.06
15 0.28
2 -0.43
3 -0.57
4 -0.57
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0001CDD1000000FB

>  <PUBCHEM_MMFF94_ENERGY>
19.9459

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12186901 62 12829484857261980417
12251169 10 18411985732491397732
12346177 29 18343578564486598687
124424 183 17132115719163914216
12500047 106 18272368646489905233
12553582 1 17967523550510509752
12633257 1 18409167693026957054
13551218 46 18190460459080679466
13583140 156 16558742438729957994
14965852 173 18410294752242777076
15099037 8 18266177420988699095
15375462 189 17821726113881199152
15537594 2 18041001687986915146
18186145 218 13479132402382772244
18511873 20 18409455773421100505
19141452 34 18410573959603277982
19422 9 18336550524806127484
19433438 48 18408035217462134042
20279233 1 16056884623901976604
20281475 54 18334576888702523948
20600515 1 18130519551795311841
21501502 16 18265061403706847588
21713013 43 14490198227792720712
22169311 14 18060416919664444168
22959321 94 18261107431687735888
23402539 116 18060132103641325917
23503953 91 18411698786063864680
23503958 8 18343299305597364274
23532345 11 18199737197513294849
23559900 14 18202278122162931168
23598291 2 18114750441902019389
23728640 28 18272371983917169879
351380 180 16343417315303434353
5104073 3 18410852209413055840
5706482 22 18343310241142957185
57265010 4 18060135427423228032
5924683 9 18201993378236047207
74978 22 18338520845221936909

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.8
9.42
2.28
1.14
8.94
1.46
-0.13
1.17
-2.7
-2.19
0.39
-0.11
-0.16
-1.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
578.786

>  <PUBCHEM_SHAPE_VOLUME>
187.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
