65434427
  -OEChem-04252406113D

 38 39  0     0  0  0  0  0  0999 V2000
    2.4815   -2.3468   -1.3668 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    1.4498    1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452   -2.1551    0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -0.2621   -0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167    2.6179   -0.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    0.3193   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532   -0.5628   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    1.6074   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710    0.0051   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -1.7588    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -0.4708   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -1.0385    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621   -1.1908    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -2.0729    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    0.7553    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -1.1668   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691    1.2855    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891   -0.6366   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351    3.8525   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4605    0.5894   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    1.1799    2.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351    1.4237   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    1.9915   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    0.6316   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351    0.6818   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -2.4922    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6167   -1.4350    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    2.8095    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050   -3.0031    1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    2.2403    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -1.1786   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    4.2779   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    4.5907   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853    3.6936   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    1.0021   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    1.7893    3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    1.4491    3.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    0.1252    2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65434427

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
27
40
34
19
35
5
18
38
6
30
16
32
24
11
12
26
21
2
14
31
29
23
17
41
9
39
25
10
36
4
33
15
37
28
13
20
8
3
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 -0.15
11 0.09
12 0.54
13 -0.15
14 -0.15
15 0.08
16 0.19
17 -0.15
18 -0.15
19 0.27
2 -0.36
20 -0.15
21 0.28
24 0.37
25 0.15
26 0.15
27 0.15
28 0.36
29 0.15
3 -0.57
30 0.15
31 0.15
35 0.15
4 -0.55
5 -0.9
6 -0.14
7 0.12
8 0.41
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 11 15 16 17 18 20 rings
6 6 7 9 10 13 14 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>
2

> <PUBCHEM_CONFORMER_ID>
03E6733B00000001

> <PUBCHEM_MMFF94_ENERGY>
72.2724

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18341325665135138967
10498660 4 18259978263005059893
10764073 3 16828352340900016170
11578080 2 15050876478691145418
11615757 297 17346322638969889619
11640471 11 16370997469327283961
12173636 292 18190176781138693461
12236239 1 15195296343193733142
12788726 201 17894905218591361601
13134695 92 17346877854040450568
14251745 187 18411414003656497888
14251757 17 18269841926093825246
14790565 3 17977104553365851621
15961568 22 18043252542770977036
17357779 13 18340477950318256109
18186145 218 18341342119265717082
19049666 15 18269550555064032623
20510252 161 18334857204032594657
20600515 1 17605268686714391519
20645477 70 17846225440487847126
21486144 27 17416674929111765227
221357 26 18272090461320844165
22182937 141 18196940972193830321
2297311 6 18262531371848836295
23402539 116 18188484791425571486
23536364 44 17913792534854138390
23557571 272 18333735727599117479
23559900 14 18334852796942767342
238 59 17986081094362338037
23845131 108 17614292066024443297
3524813 1 18271520987322792496
4028521 119 18261105258270682551
474 4 15983114115444301490
5281201 14 18271816696195545406
6049 1 18343858909707698569
621550 5 18200048329323560745
6287921 2 17767402757409350561
6438718 38 15696324953880895009

> <PUBCHEM_SHAPE_MULTIPOLES>
403.2
8.47
3.01
1.44
0.12
2.46
-0.9
-1.58
1.63
1.96
0.54
-1.04
0.38
1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.501

> <PUBCHEM_SHAPE_VOLUME>
225.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$