65194350
  -OEChem-04262403053D

 30 30  0     1  0  0  0  0  0999 V2000
    1.8818    1.9088   -0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    1.2121    1.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870   -0.2352   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -1.4910    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -1.0608   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469   -1.9219    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391    0.1280   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    0.6802    0.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4339    1.0127    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895   -0.3889    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    1.5578   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -1.4019    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109   -2.1977    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -1.3392    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -0.5369   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -1.6193   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -2.9920   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -1.5598    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    0.8884   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -0.7221   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    1.3520    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    0.1173    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867   -0.9072    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823    1.0127   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    1.9305   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    2.4285   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434   -0.9217   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019   -2.0893    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -2.0087   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    2.6944   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  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  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65194350

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
37
31
39
14
27
28
34
23
24
32
29
16
17
22
33
36
38
21
20
26
35
10
30
13
18
25
12
15
9
6
8
19
2
5
7
4
11
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
3 0.05
30 0.5
9 0.67

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
3 1 2 9 anion
4 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03E2C96E00000001

> <PUBCHEM_MMFF94_ENERGY>
24.5404

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18200038480947603135
12423570 1 12526710149930277754
12932741 1 18410853218529779909
12932764 1 18336840710134795687
14128692 85 17970927569506258662
14648413 74 18261678077669040461
16945 1 18262811772962396854
17841504 4 18270961250047171515
17990270 104 18335417950240479819
19973954 147 18409449159334917013
20511035 2 18200018547973026397
20653091 64 18341621377785842258
21028194 46 18198057182527521472
21130352 189 18122616163361395221
21501502 16 18408889520753528781
21524375 3 17983012546720383744
23552423 10 18333456438966521015
2748010 2 18408884027516685677
29004967 10 17986955133292708142
5084963 1 18342183322527116009
528886 8 16589451682107618511
5493415 88 18338797801850756618
81228 2 17264697906637863538

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4
2.05
1.15
2.45
0.11
-0.11
-0.6
0.09
-0.46
-0.06
-0.26
0.15
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
460.372

> <PUBCHEM_SHAPE_VOLUME>
142.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$