68511136
  -OEChem-04192405333D

 32 32  0     1  0  0  0  0  0999 V2000
    4.1056    0.4701    0.0017 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -0.7342   -1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    0.1576    1.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   -2.1661   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    1.8449   -0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    0.2876   -0.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -1.8540    1.5075 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    0.0899    0.1399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7662    0.7241   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    0.5610   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    0.1325    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -1.4174    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -0.5580   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    1.5298    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628   -0.7083   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412    1.3797    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670    0.2607    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    0.5644    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    1.7949   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420    0.2880   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    1.2308   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    0.8495    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -0.8819    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -1.3171   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554    2.4048    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -1.5785   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    2.1338    1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -1.2249    2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -2.8382    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9027    0.1440    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041   -0.7220   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    0.3300    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68511136

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
23
48
21
54
8
47
51
26
14
25
50
56
6
43
44
18
38
42
57
52
31
11
53
41
58
4
12
5
33
32
20
30
34
39
16
19
49
9
24
35
55
40
45
22
27
2
29
59
46
10
37
13
3
36
28
15
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.24
10 -0.14
11 0.27
12 0.57
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.77
21 0.36
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
29 0.37
3 -0.77
30 0.15
31 0.5
32 0.5
4 -0.57
5 -0.7
6 -0.9
7 -0.8
8 0.33
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
4 1 2 3 5 anion
6 10 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
041565A000000001

> <PUBCHEM_MMFF94_ENERGY>
2.3334

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18413110549913429486
11132069 177 18408321077463193453
12346645 44 18341048536733695667
12592029 89 18187927240298711106
12788726 201 17831293170602983002
12916748 109 18272373078753684544
13533116 47 13110970778340578660
14943859 89 17775845709429865797
15209289 33 18411981390521827297
15309172 13 17967527965182995457
18186145 218 18341045233882967108
200 152 10807941465936036344
204376 136 17821730550229007475
20645477 56 18272364321811292128
21524375 3 18408601469897012346
23175994 123 13830135013955355851
23402539 116 18202273723498975101
23559900 14 17989208140645889694
2916195 48 17774990319796686224
34934 24 18338513029067136813
366044 4 18412260648994999018
474229 33 18335138721901157515
4990 188 17988649566705064894
5104073 3 18268717112966806955
633830 44 18410575067599313126
69090 78 18412541041861425910

> <PUBCHEM_SHAPE_MULTIPOLES>
320.26
10.47
1.69
1.07
5.72
0.38
-0.14
-3.1
-0.62
-0.18
-0.07
0.28
0.18
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.508

> <PUBCHEM_SHAPE_VOLUME>
190.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$