26033
  -OEChem-04242416273D

 44 45  0     0  0  0  0  0  0999 V2000
    4.1717   -0.2500    2.3464 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    0.1743    0.4717 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    0.8309    0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239   -1.0538   -0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    1.2440   -0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913    1.2295   -0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4588   -0.8965   -0.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    0.1996   -0.0491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -2.0595    0.5911 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262    1.0281   -0.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510   -1.0656    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -0.4421   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811    0.4936   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -1.7742    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749    0.2811    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -1.0240    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234   -2.8699    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162   -0.0941   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621   -1.8985   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    2.5968    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1179    1.7258   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -2.9492   -1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938    3.3684   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1460    3.2053    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    1.5020   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -1.8373    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247   -3.2046   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -3.7244    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344   -2.5101    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762   -2.3876    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -1.2984   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    2.6483    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    3.0245    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090    1.5666   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    1.1914    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   -2.4791   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -3.5423   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419   -3.6200   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824    3.3129   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901    2.9397   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123    4.4192   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1477    3.6185   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396    3.3814    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4412    3.7502   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26033

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
53
78
9
28
20
40
27
45
66
46
83
15
44
79
43
13
16
39
38
5
67
87
21
63
59
10
23
30
37
17
68
22
34
7
19
49
86
57
71
48
85
8
36
82
41
70
74
11
6
29
55
64
60
77
54
61
47
3
75
26
73
72
33
81
56
12
50
62
80
84
18
32
42
31
52
24
35
58
25
2
65
69
4
76
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 -0.71
11 -0.03
12 0.03
13 -0.18
14 0.37
15 0.35
16 -0.15
17 0.06
18 0.71
19 0.28
2 1.49
20 0.28
21 0.28
25 0.15
26 0.15
3 -0.33
4 -0.55
5 -0.55
6 -0.43
7 -0.57
8 0.6
9 -0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 acceptor
1 9 acceptor
5 8 10 11 15 16 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
000065B100000001

> <PUBCHEM_MMFF94_ENERGY>
36.4087

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.425

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18411134762110383972
12107183 9 18116418272302859954
12616971 3 13045938045000681026
13073987 5 18041555961457272970
13533116 47 17847062168794282178
13583140 156 16987705973572639154
14790565 3 18191867825827861641
15183329 4 18200035031983440895
15196674 1 18336264630128993834
15475509 8 18191035503466340477
17844677 252 18409455790431800888
20281389 69 17967526840640665989
20645477 70 18343584032349757710
21279426 13 18340207388816202943
220451 1 17489591207497991327
2215653 11 18200877270960232094
23559900 14 18412827963199728006
239999 70 18408602578995938322
3004659 81 18335421253814258790
34797466 226 18411420639201570127
4073 2 18187368787265712850
5104073 3 17822003241913215520
56616090 46 18336550400595279007
59755656 215 18266742368323693135
633830 44 18335413578191048086
90127 26 18187653504525740802

> <PUBCHEM_SHAPE_MULTIPOLES>
457.32
16.5
3.56
1.16
4.71
1.26
-0.42
8.96
2.79
-1.51
0.76
-1.91
-0.54
1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
913.003

> <PUBCHEM_SHAPE_VOLUME>
274.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$