67242434
  -OEChem-04252403243D

 47 49  0     1  0  0  0  0  0999 V2000
   -1.4605    2.7419    1.7920 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676   -2.8324    0.8879 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173   -0.9283   -1.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236   -1.6853   -0.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    0.1444    0.4073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -2.7874   -1.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    2.4305    1.3355 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5547    0.9372    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    3.0412   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    2.9020   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    0.2686    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718    1.3561    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    3.5430   -1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   -0.6563   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   -0.7374   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789    1.4164    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973   -0.6625   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    3.4389   -2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365    0.4164    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -1.2284   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810   -1.7261   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -2.0852    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -0.9135   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424   -2.6269    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -1.4551   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -2.3118    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    2.9375    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    0.7773    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838    0.5340    2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    2.5829   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331    4.1092   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    1.8525   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721    3.3772    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    3.0536   -2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    4.5999   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906   -1.6025   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    2.2519    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    2.3926   -2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    3.9029   -2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4832    3.9473   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195    0.5013    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -2.3421    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -0.2480   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179   -3.2947    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715   -1.2100   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -2.8971   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190   -3.5390   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  2  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67242434

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.33
11 0.12
12 0.1
14 0.54
15 -0.15
16 -0.15
17 0.09
19 -0.15
2 -0.19
20 0.09
21 0.54
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.19
3 -0.57
36 0.15
37 0.15
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.37
47 0.37
5 -0.48
6 -0.8
7 0.23
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 18 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
6 1 5 7 8 11 12 rings
6 11 12 15 16 17 19 rings
6 20 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
040209C200000002

> <PUBCHEM_MMFF94_ENERGY>
82.2188

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.537

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17255693413398272083
11045515 52 18042684992711811148
11227688 84 17692533725388728511
11578080 2 18113887278625869293
11963148 33 17693644223564232615
12236239 1 18262240993389505818
12553582 1 18272652312364524323
13004483 165 17756701932068913360
13009979 54 18201444640218430849
13140716 1 18060414699582817625
133893 2 18263098715485593200
13540713 5 18343031003776019505
13583140 156 17751665168471882985
14784336 7 18199477721950619368
17138139 8 17913500309194912716
1813 80 18337953385652685134
200 152 17605563154273530610
20600515 1 17986960639235001236
20905425 154 18131078181216939301
23366157 5 18336263556392457633
23402539 116 18269830909070493155
23419403 2 18124847137232427736
23557571 272 17201933526290305924
23559900 14 18340752828546810555
25147074 1 18272102608174412897
312423 11 18271250512453600667
3504750 166 17759787162309525978
404807 78 16816573766706333283
4409770 3 17759511180194416797
469060 322 18190458247683751050
474 4 18189058758159939556
5104073 3 17988924492252606947
59554788 191 18342172220548281213
6669772 16 17553762159212405016
7471813 234 18410291389583941326
90316 7 17758407266420263320
9925002 15 17559369522320709078

> <PUBCHEM_SHAPE_MULTIPOLES>
509.94
9.77
4.67
1.67
4.14
2.66
0.16
-7.47
2.12
-4.71
0.68
-0.52
0.78
-4.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1075.789

> <PUBCHEM_SHAPE_VOLUME>
289.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$