70486004
  -OEChem-04232414213D

 38 39  0     1  0  0  0  0  0999 V2000
   -1.2355    0.1990   -2.1602 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -1.1559   -1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -2.4495   -0.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -0.2434    0.3663 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4047   -0.2007    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    1.0962   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -0.4848    1.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -1.4034   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.0171   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -0.3449    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -0.1218    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    0.0223   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.3056    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.3436    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -0.0819    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -1.1809    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763    1.0553   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    3.3281   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645   -1.1428    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697    1.0936   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6138   -0.0055    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    1.0834   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977    1.1853   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -0.4934    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214   -1.4603    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285    0.2838    2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    0.0890   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -0.4898    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -0.4142    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    2.4571    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055   -1.9039   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -2.0798    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    1.9255   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    3.2746   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    4.2081    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5441   -1.9990    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3755    1.9796   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6987    0.0243   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 31  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70486004

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 -0.15
12 0.19
13 -0.15
14 -0.29
16 -0.15
17 -0.15
18 -0.3
19 -0.15
2 -0.65
20 -0.15
21 -0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.5
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.2
5 -0.14
6 0.14
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
3 2 3 8 anion
6 15 16 17 19 20 21 rings
6 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
043387F400000001

> <PUBCHEM_MMFF94_ENERGY>
63.95

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.582

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749113270265077800
11045977 3 18333449859277271881
11089746 13 17969482876031386213
11405975 8 18409731746808053227
12236239 1 17458343027534497251
12403259 415 17967811639874370253
12633257 1 17025134466400977864
13224815 77 16370995304779661857
13583140 156 17703499012859531179
13675066 3 17917983967040791915
13760787 5 16702018673479166875
14115302 16 17275101743299999462
14289901 80 18272088335612849347
14341114 176 18412833486295393281
14573314 32 18338237068411501551
15536298 74 18113619019004720225
15788980 27 17988922254410783271
15848702 151 18409448076913247357
15961568 22 17677333947343686676
16752209 62 15285625582654083557
17349148 13 15841550756385884823
17844677 252 18341621403967330009
1813 80 17701838604720964870
18186145 218 17967246498917616621
19026448 4 18410012143663660635
20645477 70 18131075909047254190
21033648 29 17416665982621061033
21065198 57 18411139130371237399
21365058 113 18270137733561429020
21452121 103 18338229466266913104
21503847 285 18409165510909731672
22289505 5 18409166593579133020
23559900 14 18412546513322589946
239999 70 18411421713265387946
3060560 45 18271533078457324348
312423 11 17631751399221730257
3286 77 17821997684536620832
3411729 13 18188487016757077648
34797466 226 18411704318097578509
465052 167 17060623308662991671
474 4 17823699861348711765
495365 180 18340766056782351256
4990 188 18187649067830116731
5104073 3 18187085074895936561
5281201 14 18411703175182850433
633830 44 18409158918445785335
7495541 125 18260830393190767226
77779 3 18410575102375704705
8272917 22 18343306985088163950
90127 26 18261117383032073921
9709674 26 18335425720063633083

> <PUBCHEM_SHAPE_MULTIPOLES>
413.16
10.66
2.12
1.34
9.38
1.46
0
-0.56
0.09
-2.59
0.12
-0.66
-0.26
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.593

> <PUBCHEM_SHAPE_VOLUME>
229.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$