65434429
  -OEChem-04182419143D

 38 39  0     0  0  0  0  0  0999 V2000
   -1.4779    2.1883    1.2612 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615   -1.6825   -0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -1.4884    1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    0.0222   -0.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6134    1.2298   -0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -0.2834   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -0.4605    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186    0.4146   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    0.1925   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456   -1.4125    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -1.5895    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    0.2442    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -2.0653    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -0.4910    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420   -0.3757   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    1.5820    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038    0.3424   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492    2.3001    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075    1.6801   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    1.8842   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4917   -2.2317   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551   -0.3415   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    1.0407   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    1.0740   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571   -1.7935    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    0.8490   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -2.1485    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -2.9443    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    1.9415    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660   -0.0705   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298    3.3415    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117    2.2403   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344    2.5551   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.4829   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3840    1.1520   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541   -3.2762   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728   -1.7327   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798   -2.2415   -0.8373 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 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 28  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 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>
65434429

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 0.54
15 0.08
16 0.19
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.27
21 0.28
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.36
3 -0.57
30 0.15
31 0.15
32 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 12 15 16 17 18 19 rings
6 6 7 9 10 11 13 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>
03E6733D00000006

> <PUBCHEM_MMFF94_ENERGY>
69.5488

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410007736768966502
10912923 1 18409443661665878586
11089746 13 18334858308245267750
12107183 9 17545317480207822234
12236239 1 18334574595311047031
12616971 3 18114456739169292978
13167823 11 18337387137017083715
13631057 29 18191305077395291139
13675066 3 13117999989792980738
14251757 5 17987795361934667862
14528608 73 18410293627562628404
14739800 52 18341035381813735144
17834072 33 18411135823125230182
18335252 98 18113907087241702835
19427546 20 18410570721809808479
200 152 18409163325008585895
20300324 65 18343021090563816305
20511986 3 18261379027627989444
20645477 70 16588584184903628754
20871999 31 18272363188071853343
21033648 144 17749104487342287718
21403212 168 9510923465362683535
22393880 68 18273212015053215772
23402539 116 18412257324605805687
23402655 69 18409448050958840174
235170 7 17060072419172975020
23557571 272 17275110487975025585
23559900 14 17701252525867987750
238078 22 18202844374866626819
268830 7 17895186650037715178
2748736 6 18042969960130488732
2838139 119 18336830892235423500
300161 21 18259982660877224708
3472631 163 18268433443040625293
34797466 226 17632583772806289620
441001 317 18410579500274776000
474 4 17894357687348609764
5104073 3 17749114361587581280
543368 44 18407762551241924869
633830 44 17895475795895043219
67856867 119 18336818707233765986

> <PUBCHEM_SHAPE_MULTIPOLES>
403.2
13.47
2.47
1.15
12.15
0.15
-0.05
5.58
-4.96
-0.79
0.18
-0.27
-0.28
-2.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.202

> <PUBCHEM_SHAPE_VOLUME>
225.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$