7654
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.9879   -0.4149    0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    0.5553   -1.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -1.9346    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -0.8471    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -1.6193   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400    0.1808    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -0.8582   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    1.1975    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.1586   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    1.1865   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    0.5982   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    1.7973    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -2.8813    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -2.0982    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -1.5938   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -2.4218    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564    0.2025    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -1.6525   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    1.9981    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    0.1505   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    1.9784   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780    1.5447    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    2.1452    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    2.6016   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7654

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 0.66
12 0.06
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 0.14
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00001DE600000009

>  <PUBCHEM_MMFF94_ENERGY>
22.665

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15286224782437489963
12897270 3 16630242610136538228
13693222 7 18261117391221010116
15276787 5 14780085520738849916
15775835 57 18411983533315161396
16945 1 18120931703242459939
17357990 137 17556876731839349617
17834069 17 17969810542906507611
20645476 183 17987228950627411199
20653085 51 18200884980378535563
20711985 344 12246861286223801850
21028194 46 18260831513807966410
21130352 189 17678455264677970934
22802520 49 17987262021717211086
230 275 17895192182018791932
23552423 10 18127963114583378911
23557571 272 16773495746705006331
305870 269 18261103072106097954
369184 2 14923941292826736265
549884 4 18201167559162114096
63268167 104 18265332815717400354
81228 2 17686076276017757482

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.4
1.88
1.22
0.87
0.23
0.16
-2.2
0.83
0.65
-0.32
-0.22
-0.11
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.929

>  <PUBCHEM_SHAPE_VOLUME>
136.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
