448372
  -OEChem-04192406033D

 30 29  0     1  0  0  0  0  0999 V2000
    3.0344    0.4160    0.1990 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -2.1164    1.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.1338    1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -3.0418   -0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    3.0606    0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    1.8712    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0701    0.8585   -0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -0.3768    1.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257   -1.3826   -0.0168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0411    0.0943    0.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4139   -1.6290   -0.7846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2670    0.9752   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523    2.4145   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -1.0648   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -0.2127   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555   -1.8266   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    0.5094    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -1.2382   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695    0.5442   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    0.9878   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763    2.4597   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    2.9749   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727   -1.3792    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -1.9598    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340    0.9931    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -3.4190    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.1014   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    3.9704    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    2.3181    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422    1.2266   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448372

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
14
31
30
19
34
10
32
2
40
7
22
3
12
16
41
21
33
26
20
18
6
38
17
13
9
23
5
11
36
37
15
27
25
29
35
39
24
8
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.39
10 0.28
11 0.42
13 0.28
14 -0.29
15 -0.3
2 -0.68
23 0.15
24 0.4
25 0.4
26 0.4
27 0.15
28 0.4
29 0.5
3 -0.68
30 0.5
4 -0.68
5 -0.68
6 -0.77
7 -0.77
8 -0.7
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 6 7 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006D77400000001

> <PUBCHEM_MMFF94_ENERGY>
-5.0696

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.968

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18266736870654524493
11127187 94 10519979362052666481
11615756 56 18342448231957696084
12932764 1 18268710700596515954
13618510 140 18267019466475703396
13764800 53 18334863796501601453
14250199 8 17620184339819959853
14648413 74 17763186839139368783
15775835 57 18409737287083801642
17834072 32 18408887313019740692
18186145 218 17775006756572996622
20605781 55 18192145993373669525
20645477 56 18129666421461413962
21296965 12 18343303660662541087
21486144 27 17131280176384236842
21524375 3 18264476296233248567
21947302 44 18050848819155461223
220403 375 18265045839067152535
2306618 200 18202284740074310699
23402539 116 18057029414660537791
23598294 1 18264770041937097506
305870 269 18265889159995640446
8050 44 18047749296088140653
81228 2 17840299248517604462

> <PUBCHEM_SHAPE_MULTIPOLES>
271.46
6
3.03
1.12
4.87
0.23
0.11
3.28
0.78
-1.93
-0.3
0.08
-0.19
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.528

> <PUBCHEM_SHAPE_VOLUME>
171

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$