94001
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -1.8565    0.9758    0.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -1.1288   -0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    0.2194    0.7351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824    0.1946   -0.6061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5949   -1.2092    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015    0.1252   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    0.6562   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    1.2965   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -1.1109   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -0.0036    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    1.2321   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -1.1751    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161   -0.0723    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    0.3909    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    0.6546   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -1.5924    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -1.8975    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598    0.5304   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0892    0.0860    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938    1.7207    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    2.2648   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -2.0471   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    2.1516   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -2.1437    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606   -0.1631   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    0.8239    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661   -0.9306    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  1  0  0  0
  4  6  1  0  0  0  0
  4 15  1  6  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94001

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 -0.14
11 -0.15
12 -0.15
13 0.14
2 -0.56
21 0.15
22 0.15
23 0.15
24 0.15
3 0.28
4 0.7
5 0.28
6 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 1 2 3 4 5 rings
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00016F3100000003

>  <PUBCHEM_MMFF94_ENERGY>
32.0711

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.337

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410576175927650532
10608611 8 18408601465808215189
11132069 177 18411978070454072106
11471102 20 18410290294251210252
12032990 46 18408608033324647302
12251169 10 18410294709203270803
12382932 28 18413110558492671731
124424 183 18333729113455158221
12500047 106 18114176428518752099
12696612 119 18336271227188009740
12932764 1 15792001324661522309
13380535 76 18342177760871788319
13922767 16 18412823586016045768
14144814 61 18341616992571465945
14325111 11 18338237171116124676
14897335 6 18272367568584911423
15375462 189 17967807228700104458
15775835 57 18131071558107797912
16945 1 18412550894210252924
17844478 74 17821730515774362612
18522853 276 18341894086792564416
200 152 18201709683182964951
20201158 50 18334296448348642843
20279233 1 18186804664575092835
20281407 28 17603589607857324554
20528008 55 18411696586913781097
20645477 70 18338793399330125238
20871998 22 18195530294764990302
21293036 1 9583517624863206128
21501502 16 18117283764042420150
22445834 79 18409730642558645027
22485316 2 17385721391761637826
23402539 116 17131825448405489109
23402655 69 18271797970312545813
23463225 33 18408041814510600236
23557571 272 13614525143224645049
2748010 2 18050278172900149086
3248919 1 17275116036829782709
5104073 3 18410293656941578481
69090 78 18410570683028631743
7364860 26 18058454205588899358
8809292 202 18041002868532943058

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.22
1.36
0.76
0.1
0.06
-0.01
-0.39
-1.21
0.06
0.03
-0.19
0.02
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
537.067

>  <PUBCHEM_SHAPE_VOLUME>
146.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
