139207994
  -OEChem-04242409533D

 24 24  0     0  0  0  0  0  0999 V2000
    3.8882    0.2375    0.3316 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -0.1953   -1.0025 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077   -0.7252    1.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414    1.6590    0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591   -1.6314   -0.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    0.6501   -0.5126 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    0.0223    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -0.3196   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -1.1966    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    1.0703   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   -1.3676    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    0.8993   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -0.4981   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    0.6338   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    0.4543    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593    0.3072    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -2.0286    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    2.0238   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -2.3241    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    1.7298   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    1.5447   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923   -0.1689   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5045    1.5877   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559    0.1766    2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  3  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139207994

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
10
3
6
8
5
9
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.15
11 -0.15
12 -0.15
13 0.54
14 0.5
15 -0.2
16 -0.18
17 0.15
18 0.15
19 0.15
2 -0.2
20 0.15
21 0.37
24 0.18
3 -0.65
4 -0.65
5 -0.57
6 -0.73
7 -0.01
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 5 acceptor
1 6 donor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
084C253A00000001

> <PUBCHEM_MMFF94_ENERGY>
24.425

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18412270523557089073
11132069 177 18337377310236989892
117890 112 16486973985789628033
12251169 10 18333732425180716815
12500047 106 16128649769395437247
12670543 26 10807944743217519177
13675066 3 17894906317474813021
13760787 5 17749380477803646670
14252887 29 18113902615378809707
14445660 50 18343017813356128423
14943859 89 18411978070306385623
15048467 5 17418091031521857792
15375462 189 17968365784574810650
17959699 21 15195565701888237459
18186145 218 18409438211642432924
18222031 100 11602540914174584850
18769570 83 16559032653753951403
18785283 64 16734403796264615460
19026448 4 16988556957212925926
200 152 8286200544189260167
20261772 1 18334576849773277525
20281389 69 16343707595606212585
20281475 54 17749101227509355178
20645477 56 18412824681443469261
20645477 70 18116976811694691583
20724930 31 16081092580053201345
20724930 69 17418097603022072571
20828058 21 13406788900513445358
22224240 67 18342748412629895547
23402539 116 16056876914704679429
23536379 177 16056881308065638455
23559900 14 17917991707347163316
26918003 58 17458065959131123569
32948 21 15051737460455951691
4047638 21 18344145899791578376
42627469 27 18413106165062790341
449060 50 18411418401802917511
449060 62 18335697252533431374
465052 167 17312827056722328594
5104073 3 18339915030376709482
57483677 66 14057000520658047857
59755656 520 17561084688310992719
633830 44 18201714093982359830
7495541 125 15502663736116631404

> <PUBCHEM_SHAPE_MULTIPOLES>
303.26
10.94
1.34
1.11
5.08
0.12
0.28
-2.05
3.94
-0.5
-0.06
0.68
0.03
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.004

> <PUBCHEM_SHAPE_VOLUME>
176.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
