3080893
  -OEChem-05052422283D

 30 30  0     1  0  0  0  0  0999 V2000
    0.1065   -2.8587    0.4733 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.5448   -3.2867    0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412    1.4038   -0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    1.6179   -0.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    1.5427   -0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -0.4628    0.1706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -0.5723    0.1979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    0.6933    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441    1.0290   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    0.7756    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548    0.8627    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -1.1154    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8846    1.6543   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    2.0773   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -3.3607   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -0.0345   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598    0.1468    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    0.2748   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    0.5285    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433    2.4092   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    2.6185   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8450    2.3858    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774    2.2058   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306    1.1093    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378    2.5841   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    2.8388    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    1.6141   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -2.9151   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -3.0459   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456   -4.4499   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  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
M  END
> <PUBCHEM_COMPOUND_CID>
3080893

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.24
10 0.72
11 0.72
12 0.68
15 0.19
2 -0.5
20 0.4
21 0.4
3 -0.87
4 -0.87
5 -0.62
6 -0.62
7 -0.62
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
1 4 donor
4 3 5 7 10 cation
4 4 5 6 11 cation
6 5 6 7 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
5

> <PUBCHEM_CONFORMER_ID>
002F02BD00000003

> <PUBCHEM_MMFF94_ENERGY>
32.667

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18336828589230625871
12346645 6 18338232640220968017
12500047 106 18267866258518351776
12532896 13 18337675312253260198
13380535 76 18333733520065100481
17539 30 17839455935994246614
204376 136 18408608084252591529
20645476 183 17678760018493295476
20645477 56 18336830913388837668
20645477 70 18192424178927488893
20711985 344 17906440383581965538
20871998 22 17477484206018664991
212916 134 18270381889435448752
21499 59 18408880737630103493
21524375 3 18334012808703309065
2255824 54 18196935461755655015
22620623 9 17912660282405717798
23402539 116 18343297110716361692
23419403 2 17683569127449821210
23530152 11 18412262839607655183
23557571 272 17910971450053078428
23558518 356 17611184149893959744
2748010 2 18264791946059193315
298252 57 18335422399789864080
3060560 45 18408323259137937412
3071541 12 18122065295171979048
3071541 37 18263087634321815189
3091708 16 9263902754274678731
366044 4 18408886264910193449
42630746 31 18340484457024559925
474229 33 18336269062962180035
53917941 68 18195506293939133821
6025842 7 18267578023452755205
7364860 26 18194964045801594083
81228 2 17688014732033326105
81539 233 18261392209103971957
8272917 22 18196093249060741157

> <PUBCHEM_SHAPE_MULTIPOLES>
281.77
6.95
3.91
0.7
0.54
4.8
-0.06
-8.47
-0.37
-0.35
-0.37
0.05
0.34
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
542.1

> <PUBCHEM_SHAPE_VOLUME>
173.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$