90507
  -OEChem-10101915173D

 41 40  0     1  0  0  0  0  0999 V2000
    3.2286    0.5622   -0.5357 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -0.8797   -1.6411 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -2.7303   -0.7729 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019   -1.4242    1.4194 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    0.4762    0.6782 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -2.4526    1.4004 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -2.4483   -0.4773 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    0.0942   -1.6489 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -1.7725   -0.8057 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -0.9444    1.5328 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.2607    1.6251 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089   -0.4661    1.4044 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    1.4320    0.6497 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970   -0.8175   -0.8232 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647    1.0482   -1.6702 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362    2.4053    0.5743 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5029    1.2748   -0.5649 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7916    0.5085    1.3493 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   -0.2988   -1.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.5074   -0.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998    1.7370   -1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    1.4194    0.2765 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.4969   -1.4878   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -0.7376    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -1.6871    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -0.5350   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.4741    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    0.2149    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175    0.4159   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    0.7609    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137    1.1579    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    2.2671    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702    1.6132   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881   -0.2284   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208    0.6042    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    2.8109    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    3.0124    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    1.6592    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8507    1.1426   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9043    2.6164    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104    2.2803   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  1 20  2  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
 17 31  1  0  0  0  0
 18 31  1  0  0  0  0
 21 33  1  0  0  0  0
 21 41  1  0  0  0  0
 22 30  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90507

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
70
52
5
64
36
20
27
44
9
63
31
57
39
33
38
23
46
28
49
22
29
69
45
35
3
30
68
66
19
34
47
10
18
15
67
14
2
17
4
6
21
16
40
61
12
24
32
26
58
62
59
65
41
42
43
8
13
53
56
55
48
54
7
60
51
37
11
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.33
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 -0.34
16 -0.34
17 -0.34
18 -0.34
19 -0.65
2 -0.34
20 -0.65
21 -0.68
22 -0.85
23 0.68
24 0.68
25 0.68
26 0.68
27 0.79
28 0.68
29 0.68
3 -0.34
30 0.36
31 1.02
32 0.36
33 0.28
4 -0.34
41 0.4
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 19 acceptor
1 20 acceptor
1 21 acceptor
1 21 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001618B00000001

> <PUBCHEM_MMFF94_ENERGY>
30.7737

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.316

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17095244739409370716
10498660 4 18202280329148035881
10670039 82 17632584820715156152
11724838 91 18187085087669872855
11796584 16 11887951060212659805
12236239 1 18409726275046162938
12293681 160 17632298982024987338
12403259 415 18199751526104390984
12516196 113 8646773292122073196
12596602 18 15430027756213760748
12633257 1 16733264646414864020
12788726 201 16845297081730151001
12892183 10 14201657755471716328
13224815 77 18272086093655705915
13631057 29 18266171928401553215
13685833 64 8935000377928162948
13782708 43 11892146784448821104
14341114 176 15719385132099927824
14341114 328 18408879616643327475
14528608 73 18131062732440660477
14840074 17 17967812786440994268
15183329 4 16559041475975544052
15188451 53 14346085252289868649
15238133 3 18059562560574956514
15961568 22 18335139769615247917
1601671 61 18411415111768596672
17857418 61 8502653722657589393
17980427 23 17313670463397409310
18335252 114 18272363149280146988
18608769 82 18129662045058986147
21033648 144 18333725802225297143
21033648 29 16950841393635267661
21033650 10 15626233385924028379
21315764 119 15554456192788852668
21637258 2 10159703473764214476
21756936 100 18189053256454474402
22393880 68 17632004355536421790
23559900 14 17677627370782140354
2838139 119 18272082816606565832
3004659 81 11743836954273000204
3472631 163 18272367615924679180
34797466 226 17704355476899472541
392239 28 16153715327479246801
4058900 60 18410862027307666410
4325135 7 18410009975269763063
4340502 62 17603588517225886138
439807 62 10807635819364159509
474 4 18260548930840424101
5104073 3 18041565741693612827
5385378 56 18260261928947848106
59682541 52 17417826011129257276
59755656 215 18131357397436354996
59755656 520 18410569621892375510
6328613 192 18190747630128621076
633830 44 17989201513110620423
7808743 9 18341610446935805202

> <PUBCHEM_SHAPE_MULTIPOLES>
536.73
14.57
2.32
1.47
0.01
0.57
-0.03
-11.35
-1.35
-0.83
0.18
-0.48
-0.01
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1123.339

> <PUBCHEM_SHAPE_VOLUME>
305

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$