108425
 OpenBabel05082101313D

 43 43  0  0  1  0  0  0  0  0999 V2000
    3.7385   -1.0931   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481   -0.1206   -0.5547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6538   -1.1265   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    1.3835   -0.3641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1838   -0.7289    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178   -0.3714    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    1.6753    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.7361    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040   -2.5714    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -1.1915   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    0.4948   -0.4531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8208    1.9464   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    0.2445    0.2412 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0151    0.2413   -1.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    0.4814    1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290   -0.3153   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    2.0140   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -0.9227    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381   -1.3614    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -1.4164   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -0.2045    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    2.7122    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    1.5920    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    0.9503    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868    0.9272    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -2.8702   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -2.6919    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -3.2883    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -1.9958   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204   -0.2798   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -1.3931   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    1.5598   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873    1.6295   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    1.6682   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    3.0426   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    0.9112   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    0.7298   -2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078   -0.8274   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    0.6631   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925    0.4279    2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    1.4645    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -0.2919    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -1.2067    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  6  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  6  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  1  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  6  0  0  0
 14 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
 15 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108425

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
13 0.28
43 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 14 hydrophobe
3 3 9 10 hydrophobe
6 2 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0001A78900000016

>  <PUBCHEM_MMFF94_ENERGY>
47.1739

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16820225266317053719
12696612 119 18059860622789626208
12932764 1 18410015416607984240
13024252 1 15719393932345310649
13693222 15 18343014536522811514
13764800 53 17917441907734595024
14614273 12 18411413982365992103
14817 1 15071457055809011829
15490181 7 17983870977522634495
15775835 57 18341339898508935194
15852999 172 18196353858537526734
16752209 62 18260259737723171207
16945 1 18199489790428055283
20511035 2 17539134952152669877
20525323 117 18273217520831907199
20645464 45 17774730770284791888
20653085 51 14056990646528091519
21524375 3 17841444626396228361
2306618 200 18411128117700823505
23402539 116 17988069097617330319
23419403 2 17412425347120485529
23557571 272 17988645254420697534
23598294 1 18188794789164017844
27216 239 17131257082381958288
2748010 2 18046918077839234231
5706482 22 18042958788223530497
81228 2 18270691955808559347

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.38
2
1.69
4.92
0.37
0.03
0.51
-1.09
-1.54
0.21
0.08
-0.49
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
586.396

>  <PUBCHEM_SHAPE_VOLUME>
184.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
