7702
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.0496   -0.1605    0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -0.4686   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123   -0.3869   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -0.0126    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -1.4814    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    0.7839   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    1.4391    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -1.4051    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    0.8603   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -0.2343    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085    1.0661    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404   -1.4994   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    0.1323   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512   -0.6488    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -0.1281    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894   -2.3987    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    1.6422   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    2.0951   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    1.5758    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    1.7716    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -2.2608    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    1.7987   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852    1.2733   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    1.8979    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    0.9482    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 17  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 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7702

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 0.08
11 0.28
16 0.15
17 0.15
2 0.14
21 0.15
22 0.15
3 -0.14
5 -0.15
6 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
6 3 5 6 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00001E1600000003

>  <PUBCHEM_MMFF94_ENERGY>
30.7361

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18113340794985755037
10857977 72 18113903783514780082
11543360 7 16702009890392593357
11769659 78 12901550173598560649
12119455 92 17917703583238923694
12251169 10 18261385685328315136
14325111 11 18410294713556318871
15775835 57 18333730226041416866
16945 1 17894914031220317359
17846911 113 18409722954567094201
18186145 218 18060147500476057057
19026448 5 16558752274115193695
20281407 28 7925912590583390680
20528008 55 18411978078711768708
20645464 45 18341611538105496206
21293036 1 11815891266918984274
23235685 24 18333450923959507151
23402655 69 18191011319624199109
2748010 2 18116444647829379911
369184 2 18336819875069094694
53812653 166 18409448055211622473
6333449 129 18341326790152897919
7364860 26 18123186805685977402

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.58
1.46
0.85
0.8
0.09
-0.03
-2.09
1.11
-0.06
0.18
-0.33
-0.08
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
444.702

>  <PUBCHEM_SHAPE_VOLUME>
130.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
