152467
  -OEChem-12242200053D

 26 25  0     1  0  0  0  0  0999 V2000
    1.5262   -0.1130   -0.4338 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    2.1173   -1.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    2.9085    0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -1.6121    1.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -0.3010   -0.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    0.5598    0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3237   -0.0280    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    1.9770   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871   -1.3175    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203   -0.7893    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200   -2.0452   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987   -0.9736   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837   -0.3830   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    0.6401    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -1.0385    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638    0.5921    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009   -0.1568   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.1170    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -1.7613    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -2.9452   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517   -1.3933   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -2.3397   -1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913   -1.6506   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    3.0398   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062   -0.5680   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546    0.2905    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  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  2  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152467

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
43
14
26
39
31
4
32
21
42
41
33
40
20
28
30
7
2
24
18
9
45
23
19
5
36
12
22
15
44
35
29
17
8
3
10
34
27
25
11
13
16
6
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.46
10 0.37
11 0.06
12 -0.29
13 -0.3
17 0.37
2 -0.65
23 0.15
24 0.5
25 0.15
26 0.15
3 -0.57
4 -0.57
5 -0.73
6 0.36
7 0.23
8 0.66
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 2 3 8 anion
4 1 7 10 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0002539300000001

> <PUBCHEM_MMFF94_ENERGY>
17.749

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
12841375 25 18338797930852671755
18534176 82 18199178495361728164
200 152 18186519925560575678
20645477 70 17762033838369378863
20711985 327 18129667529141048159
20711985 344 18335968784439344953
20871998 22 18269267048831626193
20871999 31 18335408046425697237
21061003 4 17131830971537941498
21339142 36 18341606014540345741
21426921 1 18339362959760005972
22959321 105 18412262797111299052
23380061 127 18334857178410509950
23402539 116 18260550022036618770
23557571 272 18342463595466891388
23598294 1 18338230462393078658
3268164 11 18260550000735648118
6049 1 17845923066468766816
81228 2 18337678507719471553

> <PUBCHEM_SHAPE_MULTIPOLES>
248.79
7.57
2.5
1.06
10.78
1.72
-0.03
-5.18
-1.09
-2.59
-0.26
-0.58
-0.08
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
458.024

> <PUBCHEM_SHAPE_VOLUME>
157.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$