5147770
  -OEChem-05092412213D

 37 39  0     1  0  0  0  0  0999 V2000
    6.1971    0.9187   -0.0681 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    0.1676    0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -1.9311   -0.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507    0.9019   -0.6572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708   -0.4875   -0.9754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6043    0.9508    0.8099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0467   -1.3286    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -0.3732    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -0.5490   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    1.0373    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -0.1561    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1015    1.2352   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -0.8148   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -0.3536   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -1.2795    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    0.9864   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -0.8465    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    1.4192   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240    0.5028   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776   -0.7920   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    1.8185    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -2.2198    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369   -1.6644   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662   -0.2535    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077   -0.7551    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -1.5684   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    0.1047   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    1.9724    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    1.0955    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -1.0038    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620    1.1735   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402    2.2700   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796    0.5889   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -2.3321    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    1.7174   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394   -1.5595    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163    2.4692   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5147770

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
22
8
5
19
4
20
13
17
16
12
23
9
21
10
11
14
3
2
15
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
11 0.28
12 0.27
13 0.63
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.43
3 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.81
5 0.27
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 cation
6 14 15 16 17 18 19 rings
8 4 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
004E8C7A00000001

> <PUBCHEM_MMFF94_ENERGY>
49.649

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18259982656993765997
10366900 7 16845285034225643419
11315181 36 17489585679574245008
12107183 9 17692819185798944074
12236239 1 18202563964477432982
12507557 5 18259987088962464357
12596602 18 17458343061514902168
12633257 1 14779270808323692389
128620 24 17846503633729176256
12916748 109 18201729461428085504
13167823 11 18342176661323217594
13214271 11 18113337509900165695
13288520 33 12175619590544313373
13583140 156 17749108911100184195
13631057 29 18192711361389020899
13760787 5 18131072606148480851
15183329 4 17917437493415381342
15188451 53 15719682073111265435
15196674 1 18410855455870124286
15788980 27 18186802469709583114
17844677 252 18113344110790483796
18186145 218 18410580569463137422
19489759 90 16008745827273498513
200 152 18273208690869737525
20300324 65 17489868245688835609
20325693 3 15267347310323716953
20645477 70 18337393747509913370
21033648 29 17968085452081019180
21709351 56 18334574663481995468
22854114 59 18113057138408348422
23402539 116 17675921001818061885
23402655 69 18343864403155434484
23557571 272 17458352922743469239
23559900 14 18340485548121008682
2916195 48 18113614633959344032
29717793 49 17703511000329278956
300161 21 18342168973452680800
3268164 11 16343700993830424433
34797466 226 15769492127245300296
351380 180 17967531272608760068
3545911 37 18411422829940651314
4214541 1 18408322198354653519
474 4 18408325501448163832
4921388 177 14620505761958760069
5104073 3 18408323272033187930
542803 24 17561085804348095186
633830 44 17676202472473606742
77779 3 18409168813639043622

> <PUBCHEM_SHAPE_MULTIPOLES>
367.02
12.59
1.5
1.02
7.41
0.12
-0.05
-2.89
0.75
0.15
0.1
-1.32
-0.11
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
790.885

> <PUBCHEM_SHAPE_VOLUME>
204.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$