61038903
  -OEChem-04262409483D

 41 42  0     0  0  0  0  0  0999 V2000
    4.0003   -1.1960   -1.2216 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755   -2.0801    1.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    4.3209   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    1.0224    1.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779   -0.1609   -0.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652    0.2545    1.2072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927   -0.1077    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    0.8951   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    2.1179   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -1.1669    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162   -1.3574   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479    0.0698    1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -1.1439   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    3.2349   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -0.4602    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -0.4281    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -1.8121   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -1.1091   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -1.8027   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261    0.3711   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818    0.5385    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518    0.7619   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286    1.1706   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    0.5200   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118    2.5073    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    1.8589    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948   -1.2608   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559   -1.5066   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4899   -2.2661    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    0.2351    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794    0.9368    2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -0.8017    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230    2.8933   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    3.5871   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    0.0471    1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -2.3538   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -2.3484   -2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.5451    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253    1.2014   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6186    0.4194   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    5.0163   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 41  1  0  0  0  0
  4 21  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  6 38  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61038903

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.33
10 0.54
13 0.09
14 0.28
15 -0.15
16 0.12
17 -0.15
18 0.1
19 -0.15
2 -0.57
20 0.29
21 0.57
3 -0.68
35 0.15
36 0.15
37 0.15
38 0.37
4 -0.57
41 0.4
5 -0.66
6 -0.55
7 0.3
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 donor
3 7 11 12 hydrophobe
6 1 6 16 18 20 21 rings
6 13 15 16 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>
3

> <PUBCHEM_CONFORMER_ID>
03A3613700000001

> <PUBCHEM_MMFF94_ENERGY>
56.2314

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17829611657189997265
10498660 4 18262795151597405565
10670039 82 18262249841681317940
11132069 177 18411139138897926943
11221954 11 18052808153071275420
11595378 159 17822296725766230008
12236239 1 16298105405993494698
12403259 226 18271243820425159038
12403259 415 18272932683534204692
12596602 18 16732994154017571956
12670546 56 18260538996771349658
12788726 201 18113343007079002992
14787075 74 17676770993094446339
15961568 22 18335705013608674052
167882 2 17830166163005580181
17357779 13 18340474617565981437
17876694 64 17313395499622651181
18186145 218 17561078082187054510
20344682 1 18272930548719382279
20510252 161 18261957336700790285
20600515 1 17967544488502523047
20645477 56 18130215060694477530
20645477 70 17346325877839552214
22182313 1 18201715099368729572
22182937 141 18053667971064300593
23114952 82 17843976853145883134
23402539 116 18408881837268383855
23557571 272 18335431127184352599
23559900 14 18262246521149721942
3187 122 18259982647993063589
3524813 1 18201712968637955888
5104073 3 18130796637547412203
621550 34 18272935985937002071
6287921 2 18201736032237970853
633830 44 16845293830550598782
6913067 236 18200576069040351759
69474 34 18334577992720225913
7399639 24 18273207586688804126
7808743 9 17900555471101743668
81228 2 18044956592503994325

> <PUBCHEM_SHAPE_MULTIPOLES>
408.45
9.15
3
1.5
2.27
3.96
0.24
-0.64
2.44
-1.66
-1.24
0.56
0.04
1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
834.089

> <PUBCHEM_SHAPE_VOLUME>
237.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$