693422
  -OEChem-04252408273D

 43 44  0     0  0  0  0  0  0999 V2000
    1.0223    2.3578   -0.3260 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -1.8419    1.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    3.0077   -1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    3.1048    0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    1.7773   -1.2278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -0.9541   -2.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -0.4767   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    0.8370   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -1.3740   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -1.4179   -3.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -2.0707   -1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884    1.2641    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522    0.3667    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -0.9523    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    0.8858    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    0.8351    2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    0.2704   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    0.3252    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894   -1.4659    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663   -0.9055   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -0.8506    1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -2.7224    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777   -0.1542   -2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -2.4064   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    1.7279   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -2.2910   -3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -1.6898   -4.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -0.6176   -3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -1.8971   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -2.1631   -2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -3.0413   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    2.2959    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440    0.2674    3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    1.8918    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491    0.7333    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    0.6840   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431    0.7875    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.3762   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -1.2765    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568   -1.4252    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -3.3086    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275   -3.3594    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -2.4861    2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 40  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 24  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
693422

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
12
22
15
18
9
11
20
17
3
8
16
19
2
10
13
21
6
7
14
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.45
12 -0.15
13 -0.14
14 0.08
15 -0.01
16 0.14
17 -0.15
18 -0.15
19 -0.14
2 -0.53
20 -0.15
21 -0.15
22 0.14
24 0.15
25 0.42
3 -0.65
32 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.45
5 -0.76
6 0.14
7 -0.14
8 0.2
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
3 6 10 11 hydrophobe
6 15 17 18 19 20 21 rings
6 7 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000A94AE00000005

> <PUBCHEM_MMFF94_ENERGY>
56.5122

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17060622165990551294
107951 10 17107615065354882542
11578080 2 17240195551900600589
12202030 40 17023445521686611096
12553582 1 18260829250639854562
12633257 1 18338808801462364835
13533116 47 18191033494334613627
13583140 156 18120375625764057389
14817 1 12523299116657316588
14863182 85 16884443256159625691
15375462 189 18260559904598053184
16945 1 18270127803132536925
17349148 13 18202285810475747793
17492 54 13264690306957685754
18927931 339 17754433696249460282
19777482 4 17911759678997450919
20600515 1 18045795480889297389
20691752 17 16749885615705443517
21731516 1 18336813256418892666
22445834 79 18266184013953590913
23598288 3 18193831549204858012
23728640 28 17475755820662623138
25222932 49 17330857115153038219
3797600 57 17767142151647089419
484985 159 17029360671038473650
5845 1 12294621490412577944
6992083 37 17916563398123245734
7097593 13 18408892844963309715
81228 2 17614799017650550360
84936 31 16300948842010214895

> <PUBCHEM_SHAPE_MULTIPOLES>
434.01
5.78
2.98
2.57
0.19
1.16
-0.64
-2.18
4.46
0.74
-1.05
-0.59
-1.18
-1.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.478

> <PUBCHEM_SHAPE_VOLUME>
249

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$