118197113
  -OEChem-06282409283D

 41 40  0     1  0  0  0  0  0999 V2000
    1.6919   -0.9878   -1.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    3.1147   -1.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    2.9385    0.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722   -1.7768   -0.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300    0.2010    0.3609 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -2.7684    0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -0.1617    0.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8890    0.2781   -0.6099 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194   -0.6534    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -1.3877    0.4803 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0411    0.9548   -0.2159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2743    0.7373    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -0.7309    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -0.7193   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -0.6619   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    0.7828    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -0.9234    1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424    2.4160   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9364   -0.6519   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -1.2066    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -1.4237    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    0.6677   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    1.3638    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    1.0848    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -1.0745   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340   -1.3581    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725    0.3847    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -0.1034   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8976   -0.1927   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -1.6782   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    1.4395    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    0.8107    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2887    1.1987    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762   -1.9840    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -0.5986    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -3.2641    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -3.2560    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285    0.7855    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    4.0644   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255    1.2017   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5824    0.0630   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  1  0  0  0  0
  2 39  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 38  1  0  0  0  0
  8 19  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118197113

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
51
97
69
32
40
83
48
109
62
14
87
24
34
111
64
89
4
13
75
37
99
85
93
103
55
54
58
105
31
72
67
57
16
76
92
73
79
94
110
96
86
23
30
63
56
35
15
88
59
38
98
106
108
91
3
21
70
102
71
80
82
90
107
6
39
78
43
26
65
17
95
74
66
50
20
81
29
49
19
41
52
33
53
61
77
1
100
28
84
101
46
11
12
42
44
8
36
18
47
10
45
25
104
27
5
22
9
60
68
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.33
11 0.36
14 0.57
17 0.3
18 0.66
19 0.69
2 -0.65
27 0.37
3 -0.57
36 0.36
37 0.36
38 0.37
39 0.5
4 -0.57
40 0.37
41 0.37
5 -0.73
6 -0.99
7 -0.73
8 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 donor
1 8 donor
3 2 3 18 anion
3 9 15 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
070B8B7900000002

> <PUBCHEM_MMFF94_ENERGY>
21.9786

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.93

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18335433335525757362
10922049 32 10735876170668422776
12011746 2 18412549820938083106
12553582 1 18264233377162363691
12815109 37 18407759235553461595
13004483 165 18337659807147229434
13544653 18 18411143510705110066
13899415 180 18188193399574921077
14170010 4 18411698820608161041
15848700 24 18409448085350103690
17834072 14 18335421266023791305
18186145 218 8862659062635111714
18222031 100 18343587339141785234
20645477 56 10231455403511968802
20645477 70 18190176969811428945
20671657 53 18409172104095617481
20871999 31 18041282067171653245
21029758 11 18409449180762157561
21250096 35 18408323267812280803
23402539 116 18411416185431247411
23557571 272 18338525118961978492
23559900 14 18338512057982366281
23622692 118 17972593295721757954
2871803 45 18261676978579425418
2916195 48 11891626774755160902
31174 14 18060131021393463448
347723 3 13551186684621034892
5283173 99 18041833987723230253
633830 44 8070023346353412779
6443956 14 18339078301854346256
81228 2 18046649814176917600
9971528 1 18411697707831927153

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
11.12
2.65
1.12
9.84
1.89
0.09
-5.58
1
-1.14
0.35
-0.12
0.01
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
670.608

> <PUBCHEM_SHAPE_VOLUME>
209.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
