7704
 OpenBabel05082101303D

 24 24  0  0  1  0  0  0  0  0999 V2000
    1.1623    0.9365   -0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    0.7634    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    0.0883    0.0196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0425    0.3421   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -1.3136   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -0.5810   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -1.1240    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.4011    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    0.2728    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671    1.0165    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    0.3415    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    0.1818   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    1.3976   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -1.6643   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -2.0437    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -0.3609   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -1.6290   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894   -1.8446    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -1.1660    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -0.6856    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106   -1.0861    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    1.3310   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    1.7357    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521    1.0695    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7704

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
5 1 3 5 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001E180000000B

>  <PUBCHEM_MMFF94_ENERGY>
6.2541

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17894910749912639532
10857977 72 16805603685406728303
12346645 44 18413389860411122352
124424 183 14117520922026802566
12932764 1 18410847754999095932
14325111 11 18412262852265502254
15775835 57 18060704978931352361
17844478 74 17603586300811615141
20201158 50 17530961393302369651
20279233 1 17022896844210383179
20281407 28 16660369156002725123
20645477 70 17969482845534494639
20711983 171 17632297843921833137
23235685 24 18410007762638691650
29004967 10 17967529060399675415
3248919 1 18059562573296522519

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.31
1.2
0.91
0.79
0.14
-0.09
-1.2
1.19
-0.2
0.09
0.5
0
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
378.808

>  <PUBCHEM_SHAPE_VOLUME>
118.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
