439232
  -OEChem-06042102403D

 26 25  0     1  0  0  0  0  0999 V2000
    1.4090   -2.5236    0.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -1.7221   -1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    1.3780    1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    0.6917   -0.3906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    0.8841    0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -0.8800   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.5106    0.2610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1567    0.2196    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -0.1643   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -1.6145   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.5368    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    2.7049   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -1.8152    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -1.0773   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -0.3585    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    0.3933    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    1.1618   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031   -0.3179   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -1.1022    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    0.8846   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321    1.7644   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    1.0411    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    3.4720   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    2.3680   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    3.1412   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128   -3.2494    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439232

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.66
11 0.57
12 0.06
2 -0.57
20 0.37
21 0.36
22 0.36
26 0.5
3 -0.57
4 -0.73
5 -0.99
7 0.36
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 1 2 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006B3C000000001

> <PUBCHEM_MMFF94_ENERGY>
10.1342

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339637949082794780
10465860 228 18411704279211154105
12932764 1 18041278764948451135
13380536 305 18340212899254378159
15490181 8 18048875487831031198
15906896 17 17689712386893317534
161256 15 18336826377317323677
170605 34 18336546122506762433
1741750 31 17834678575410235832
18410436 195 18127128567734792090
19021347 4 18047751791089437162
20645477 70 18342737395643148823
20671657 1 18410859871223209197
20711985 344 17260208596040249894
21524375 3 18195239155457501965
2255824 54 18409733928572694655
230 275 18412263964788781969
23380061 81 18411707552229187953
23595355 12 18338805618859858486
305870 269 18338509858531595648
7364860 26 18202563955924467111
81228 2 17331967122988801530
81539 233 18335416915237848581

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
5.31
2.66
0.91
7.88
0.23
0.01
-2.83
0.08
-2.75
-0.18
-0.56
0.06
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.942

> <PUBCHEM_SHAPE_VOLUME>
135.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
