74977
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.9714   -1.4274   -0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -0.2913    1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    0.5217   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318   -0.2636   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    1.6321    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    1.1612   -1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451   -0.4232    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111   -1.9517    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -0.8473    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.6010   -1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -0.0804    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    0.4256   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    0.9461    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    1.1992   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -0.7719   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    0.3978   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048   -1.0325   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    1.2151    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    2.3266    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    2.2132    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678    0.4106   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    1.8833   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    1.6879   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -2.7470   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641   -2.4186    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -1.1955   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -0.2945    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    0.6227   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    1.5389    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    1.9963   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74977

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
8
6
13
11
7
12
3
2
10
4
5
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 0.06
30 0.15
7 0.66
8 0.42
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
4 3 4 5 6 hydrophobe
6 9 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
000124E100000008

>  <PUBCHEM_MMFF94_ENERGY>
40.1688

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410008806448302237
10618630 7 10159706801968256036
11471102 22 12180121025450021124
12251169 10 14562529608842214440
12382932 28 13118005504235479181
12400797 292 14619936270664703520
12696612 119 14201121227840692926
12897270 3 16128651976776433730
13299463 15 15482671311904232350
13764800 53 18187661214197817313
15775835 57 18186795902773282668
16945 1 18200589314861839275
18186145 218 17917992741859418129
19766037 51 11023825140694769412
20281407 28 7925639924827242808
20361792 2 11743838066643312219
20653085 51 18130232553700661131
21028194 46 18187357697195761610
21524375 3 18334852822849818498
21731516 1 10015576229192971265
21947302 44 18131349734982109364
22802520 49 17917445219433668838
230 275 17458626670657373974
23419403 2 9135904589980770787
23557571 272 18123752216665890526
25 1 18058181547947392960
2748010 2 16981788530782581850
305870 269 18113330917041340594
3286 77 18200581523601072062
549884 4 17560802078518631128
81228 2 17976267055415881018

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.52
1.6
1.42
0.74
0.21
0.04
-2.15
-0.91
0.13
0.04
-0.16
-0.2
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
565.727

>  <PUBCHEM_SHAPE_VOLUME>
160.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
