61102032
  -OEChem-04232404013D

 38 39  0     0  0  0  0  0  0999 V2000
    2.7144    1.9378    1.0133 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9145   -1.8127    0.4518 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -2.4307   -0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843   -0.3901    0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    2.6114   -0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -0.6919   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740    0.3777    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751   -0.6595    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    1.2173   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    0.6826   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -1.5317    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697   -1.2502   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    0.2995    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773   -0.9968    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046   -1.9236   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4581    0.9269    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676   -0.0055    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -2.2287   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972   -1.2696    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    2.8446   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    4.2931   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    1.3607   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -2.6048    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    0.5407    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -2.7237   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551    1.4307   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1989    0.1435    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160    1.6343    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111    0.7269    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020   -3.2120   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569   -1.5071    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    2.7957   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    2.3718   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    3.2048   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851    3.0280   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    4.8301   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    4.8024    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277    4.3763    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61102032

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.33
10 -0.15
11 -0.15
12 0.54
13 0.1
14 0.19
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 0.23
22 0.15
23 0.15
24 0.37
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
34 0.4
35 0.4
4 -0.55
5 -0.9
6 0.09
7 -0.14
8 0.12
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 21 hydrophobe
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 6 7 9 10 11 14 rings
6 8 13 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10

> <PUBCHEM_CONFORMER_ID>
03A457D000000002

> <PUBCHEM_MMFF94_ENERGY>
72.8036

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 15449423884220169466
10366900 7 17603305946779255458
11045977 3 18186805785762049939
12107183 9 17469313738827367866
12403259 226 18335979787744844980
12403260 363 18413101771306140615
12507557 5 18412543189012524265
12596602 18 15647351731085160157
13583140 156 17677587840008194771
138480 1 18410292532162065948
14026960 21 18338800133922688907
14341114 176 18412549777576856225
14466204 15 18265044743982322218
14866123 147 16828971284099890618
15003188 100 18337936919101877621
15196674 1 18411699911118312945
1601671 61 18411699873065013436
17492 89 18337391646732861491
17844677 252 18411707594836015003
18785283 64 18263924505043036688
19930381 70 18193554691060131689
21033648 29 17845633873045532706
21065198 57 18410575093464445435
21133410 127 17896593075777182869
21503847 285 18334293175942272472
21709351 56 18412256229626554831
23402539 116 18335416859947021471
23558518 356 18122329449126346858
23559900 14 18410851057923905107
3004659 81 18190186681587852518
345986 75 17244397735545749338
350125 39 18410859871086260405
351380 180 18411416202674361731
3545911 37 18342175527298760242
4214541 1 18411699846635911147
474 4 18191018105002301408
5104073 3 18411419505646813403
5281201 14 18411983563611781150
7495541 125 18334016094780499914
77779 3 18411138004694582738
9709674 26 18336829787606019059
9981440 41 17760925547569623528

> <PUBCHEM_SHAPE_MULTIPOLES>
412.91
11.2
3.68
0.76
5.9
3.8
-0.06
-1.1
-1.2
-3.03
0.68
-0.28
0.15
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.637

> <PUBCHEM_SHAPE_VOLUME>
238.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$