94164
 OpenBabel05082101313D

 39 41  0  0  1  0  0  0  0  0999 V2000
    1.9234   -0.7904   -0.5146 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2459   -0.2556   -0.0572 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5626    0.3610   -1.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8390   -0.2445    0.4054 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5909    1.1238    0.6870 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0198    0.6553    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    1.6463   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -2.1194   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -0.0702   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -1.1028    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    0.7478    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.9082   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474    0.0681   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    0.2883   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -1.2160    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687   -0.7948   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    0.2995   -2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    1.8348    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407    1.4786    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305    0.1230    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    1.9315   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356    2.4763   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949   -2.3528   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -2.9056   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -2.1672   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    0.3881   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -1.0598   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -0.5255    2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -1.9574    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -1.5317    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    1.7548    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    0.3185    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    1.8141   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    1.2343   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782    0.3163   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3291   -0.5176   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -1.4257    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0088   -2.0628    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -1.1999    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  6  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  6  0  0  0
  3  7  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  1  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94164

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
16 0.1
17 0.1
2 -0.19
3 -0.19
33 0.15
4 0.09
6 0.09
7 0.09
8 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 13 14 15 hydrophobe
7 1 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
00016FD40000000B

>  <PUBCHEM_MMFF94_ENERGY>
62.4312

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 16558741291957761673
13296908 3 18334300872782051659
13705890 14 18341336612890595438
15375358 24 18411975871699880827
15775835 57 16732706072832501432
16945 1 18270698484401552888
18186145 218 18186806846713761457
19422 9 15051741888883764281
200 152 17847058874691061393
20279233 1 18343581854563539307
20645477 70 17703789172296784647
21730867 7 18059855064695321218
22485316 2 17561358483564183981
22854114 111 17917991680744000653
23402539 116 18040430023043118492
23402655 69 18260551117126581525
23557571 272 18336817590073166461
23559900 14 18335420140711003395
2838139 119 16879936255223989124
3060560 45 18410008819000518055
42 15 11167944662851439573
522135 26 17917429805038695189
57812782 119 18409729560516887209
58051976 378 18335135393311831719
74978 22 11602830102944097057

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.71
1.55
1.28
11.26
0.39
0.15
-0.27
-1.23
-0.67
-0.21
-0.57
0.22
0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
653.757

>  <PUBCHEM_SHAPE_VOLUME>
178.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
