61499775
  -OEChem-04162414363D

 24 24  0     1  0  0  0  0  0999 V2000
   -3.2765    0.4582   -0.9415 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040   -0.6256   -1.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -1.5628    0.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    0.4922    0.8691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    0.0011    0.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8957   -0.7091    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404    1.1481   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -0.9993    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7242    0.0025 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3704    1.6828    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -0.6099   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -0.7204   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872   -0.0716    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -1.6354    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    1.9994    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    1.5041   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364   -1.8790   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099   -1.1600    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.3463    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908    1.1752   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    1.2850    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    1.8469    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    2.6564    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -1.4838   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  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
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61499775

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
11 0.66
19 0.36
2 -0.65
24 0.5
3 -0.57
4 -0.9
5 0.27
7 0.23
8 0.23
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 11 anion
5 1 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03AA697F00000001

> <PUBCHEM_MMFF94_ENERGY>
7.8352

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18200315566489070152
12716758 59 17967808323958787153
12897270 3 18187369843447651295
12932741 1 18408604772874640509
12932764 1 18335426768029975563
15219456 202 18409441522650865257
15310529 11 18131345345441409669
17357990 137 15502650451687761253
18186145 218 18410006603345947781
19973954 147 18408319982194136053
20201158 50 18410288099264569539
20279233 1 18334287699769091259
20645464 45 18188478177217997249
20645477 70 18131345315455695431
20653085 51 18342736265882217841
20671657 53 18272377412802869622
20711985 344 17625555492565133312
22802520 49 18261952951549711029
23552423 10 17313381189002422139
3248919 1 17632576054596720411
5084963 1 17458340784706987309
8030462 33 18187650175973565239

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
5.33
1.46
1.11
1.38
0.05
0.19
-0.3
0.96
-0.54
-0.15
-0.21
-0.04
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.703

> <PUBCHEM_SHAPE_VOLUME>
134.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$