148584
  -OEChem-10101916363D

 33 33  0     0  0  0  0  0  0999 V2000
   -1.2645   -2.6350    0.4586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    2.3474    0.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    0.0217    0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    0.0211    0.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160    1.2178    0.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985    0.0163    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -1.2289    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    1.2729    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -1.1730    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797    0.0504    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440    0.0171   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    2.4892    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546   -2.4742    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6616    0.0340   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748    2.9536   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   -2.9305   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.8006    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    0.9290    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    0.8934   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.8632   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    3.2462    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    2.3747    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -2.3195    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -3.2865    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297   -0.8494   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112    0.9257   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053    0.0380   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    2.2246   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962    3.0962   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    3.9057   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -3.8390   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -2.1680   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -3.1571   -1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
148584

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
5
14
7
12
9
16
15
10
4
8
2
11
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.62
12 0.3
13 0.14
2 -0.57
3 -0.57
4 -0.47
5 -0.42
6 0.3
7 -0.12
8 0.69
9 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
6 4 5 7 8 9 10 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>
0002446800000001

> <PUBCHEM_MMFF94_ENERGY>
22.2538

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410573993751954938
11206711 2 17903645081358248855
116883 192 17983008951874753781
13140716 1 18266742574302483264
13380535 76 18337945809077291043
13836976 161 18338226171994854999
14181834 199 18259980500355668199
15490181 7 17403171998530709656
16945 1 18410866459702937410
17134986 127 18045223992430115572
20511035 2 18119522395713028050
20645476 183 17682402803511306556
20645477 70 18411408515321153623
20671657 53 18194114110608126703
21501502 16 18125444098899373770
21524375 3 17974561708596132880
23114952 82 18260547818581227029
2334 1 17906738351179994450
23402539 116 18124021348070337094
23419403 2 14932873591925360810
23526114 1 18122347045073815976
23559900 14 17694805295364625940
23598291 2 17985834722580533323
238 59 17756940711271587807
241688 4 17977951176727336744
25 1 18336256950954055525
257057 1 17904751189992312610
2748010 2 18121781621345832920
3060560 45 18412257363503104718
3071541 250 18341053999911029671
352729 6 18266746972328024984
7364860 26 18342735221735302712
81228 2 17762060934605048394

> <PUBCHEM_SHAPE_MULTIPOLES>
309.44
5.05
3.7
0.97
5.95
0.24
-0.26
-0.4
-1.56
-3.05
-0.72
-0.02
0.04
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
611.7

> <PUBCHEM_SHAPE_VOLUME>
185.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$