50987774
  -OEChem-06192423233D

 24 24  0     0  0  0  0  0  0999 V2000
    3.5023   -0.2397    1.8897 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    0.8792    0.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    1.3126   -0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -0.7510   -0.9377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -0.4905    0.9632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -0.0479   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -0.2448   -1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    1.1303    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -1.0232    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307    2.5402   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -2.4829   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211    0.0843   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -0.6665    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558    0.6942   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -0.9722   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -1.7584   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591    3.2042    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    2.7959    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    2.7447   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -2.8899    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -2.9877    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397   -2.7376   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -1.7504    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076   -0.3618   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50987774

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
32
44
14
54
37
58
2
53
13
50
40
41
48
9
57
59
15
46
43
4
17
8
49
60
31
35
24
62
16
51
45
55
3
47
29
61
26
12
5
25
34
20
28
42
36
38
18
30
27
19
39
52
6
21
10
33
11
23
22
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 0.18
11 0.18
12 0.57
13 0.35
16 0.37
2 -0.02
3 -0.57
4 -0.73
5 -0.41
6 -0.18
7 0.48
8 -0.04
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 donor
1 5 acceptor
5 2 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
030A02FE00000001

> <PUBCHEM_MMFF94_ENERGY>
8.5462

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18129953389268753623
11137873 295 14274007772009878698
12251169 10 18410578387762026414
12696612 119 18340212972289771884
12932764 1 17748827423438856262
15076042 46 18334864882985675174
16945 1 18411427180425913893
20361792 2 16443065006341180894
20645464 45 17988370260365228135
20653085 51 12895090503993345231
21650355 55 18338229465934246315
220403 375 17686052795510482941
22445834 79 18040152890326102786
23211744 41 17842850923295283263
23388829 49 17410495802755036455
23402539 116 18343291553618829429
23419403 2 17198504360572600285
23598294 1 18265071269241496955
27216 239 17417230143886998586
2748010 2 17906187152309901221
369184 2 18187368748394456293
4072396 5 18260841354458776217
528862 383 17404016419239714213
90316 7 18408603651867493145

> <PUBCHEM_SHAPE_MULTIPOLES>
247.7
5.23
2.08
1.32
4.65
0.29
0.21
-0.83
2.44
-1.69
-0.04
0.69
-0.11
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
489.408

> <PUBCHEM_SHAPE_VOLUME>
149.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
