68282782
  -OEChem-04202400053D

 39 41  0     0  0  0  0  0  0999 V2000
    2.3147   -1.7718   -1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299   -0.8321    0.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    1.9918   -0.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -0.0695   -0.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715   -1.1614   -1.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543   -2.4264    2.2425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    1.8449   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    1.1545   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    1.6505    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    1.2898   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    2.9969    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    2.8126    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.0077   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    0.9709    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -0.6502   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -0.1779    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743   -0.3365    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -1.6978    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691   -2.1529   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -3.0179   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449   -0.4252    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954    2.8383   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    1.2116   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    1.1631   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573    1.9388   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    3.7581    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662    3.4468    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -0.3684   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    1.3337    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    0.4455    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -3.1648   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -3.1921    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -3.0427   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -3.8145   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -3.4359    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050   -2.0090    3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567   -1.0421    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    0.6238    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897   -0.5716   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68282782

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
34
4
38
26
15
33
20
36
14
35
27
19
30
25
6
32
21
28
10
37
7
23
17
5
2
11
18
8
22
29
13
9
31
3
16
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.26
11 -0.3
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.08
17 -0.3
18 0.08
19 0.14
2 -0.36
20 0.28
21 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 0.05
30 0.15
31 0.15
35 0.4
36 0.4
4 0.31
5 -0.71
6 -0.88
7 0.26
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 5 acceptor
1 6 cation
1 6 donor
5 3 8 9 11 12 rings
5 4 5 17 18 19 rings
6 8 9 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0411E99E00000001

> <PUBCHEM_MMFF94_ENERGY>
54.7577

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17119476008500491529
10366900 7 18129927988985327668
10906281 52 18200597981974506613
1100329 8 14664136990241143875
11471102 22 18125990805144368521
11578080 2 14326582024610728569
11582403 64 15815845420391544109
12363563 72 17969501692008972403
12506688 2 18411421725912542672
12553582 1 18341908388880464975
12596599 1 17131275782347837638
12633257 1 18271815656792451515
12714826 92 18187940455860138085
12788726 201 18054215545008292512
13140716 1 18200582700585940168
14081887 123 18269827632358333114
14142880 1 12064986205964807731
15664445 248 13988897007269168623
16945 1 17986933190589733508
18981168 100 8069155814657470454
19591789 44 17908978061036008660
19930381 70 17912355443044794015
22721475 48 18409730672834354197
23558518 356 17838058104744237564
23559900 14 18266731382319374706
2748010 2 18055322921195914612
568465 68 18201152243240041536
81228 2 18194971746562353065
8809292 202 18336255769521700349
9709674 26 17984133760981190174
9925002 15 12048782132170950250

> <PUBCHEM_SHAPE_MULTIPOLES>
400.51
6.5
3.44
1.53
3.71
0.16
0.28
-3.56
0.79
-0.97
0.35
-0.82
-0.35
1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.372

> <PUBCHEM_SHAPE_VOLUME>
222.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$