54209646
  -OEChem-04252423153D

 31 33  0     0  0  0  0  0  0999 V2000
    1.9529   -1.9218    0.5616 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3669    1.5702    0.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617   -2.7980   -0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824    0.8055    0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226    0.1911   -0.4997 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -0.6048    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    0.4401   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -1.0137   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231   -0.7264    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -1.5628   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963   -0.5037    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    1.6271   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    0.4650    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -1.1458   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404    0.6819    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    1.7346   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377    0.8170    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    1.2366    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563   -0.3743   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5339    1.0822   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -1.3285    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    2.4557   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    0.8063    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -2.0679   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    2.6521   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    2.1616    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342   -0.7580   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.0151    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3359    1.8043   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8626    0.1250    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3917    1.0339   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54209646

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
12
6
5
13
16
8
17
11
3
14
9
2
4
10
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.57
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.57
4 -0.53
5 -0.57
6 0.04
7 0.23
8 0.29
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 5 6 7 8 rings
6 6 7 11 12 15 16 rings
6 9 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
5

> <PUBCHEM_CONFORMER_ID>
033B2C6E00000001

> <PUBCHEM_MMFF94_ENERGY>
61.0218

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.593

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18113339704322550640
11089746 13 18343296003083907700
11724838 91 18334297591548421655
12107183 9 17762336911986658218
12236239 1 18411978057231806899
12507557 5 18186805798578373289
12596602 18 17531249478075701681
12633257 1 15502384451731360453
12838862 33 18339061744628890952
13167372 99 18337390427115006841
13533116 47 17917710137354119190
13583140 156 17313383465271759619
13685833 64 10231749003286630269
13785724 45 17688586061616661562
14350574 20 11384110847357353944
14739800 52 18058710508289361456
14767858 380 18201142318504122183
15188451 53 15141540155108430753
15196674 1 18410576201412760559
15342168 16 18260835916449969709
15475509 35 15719946905068787450
20157964 124 18335419015967336687
20511986 3 18340751698258254992
20715895 44 18120932803108002677
21298829 104 18411702041597028969
21421861 104 17822276948185663482
23402539 116 18201996655174385061
23402655 69 18344143695951291695
23559900 14 17917425458373737760
25147074 1 18339061744845214191
2838139 119 18409724058827727421
300161 21 18413665807590823681
335352 9 18409450263705962870
3472631 163 18343304790080619501
34797466 226 16702306801223497560
351380 180 18272932738973348480
3545911 37 18412266129288606363
4214541 1 18410292557662175326
4325135 7 18412260662802891935
4340502 62 17458351818989836779
465052 167 8286192872987559049
474 4 18333734610791725227
5104073 3 17896875650897165696
57724786 102 17168433765171994004
59682541 35 18337400422421302979
59755656 215 18270971150574302846
59755656 520 18335134306448326879
6328613 192 18262527021886203300
633830 44 18409166619074695374
8272917 22 18336265648263271590
83771 10 9583519806501117579
9981440 41 18410577313999857499

> <PUBCHEM_SHAPE_MULTIPOLES>
392.85
13.59
2.08
0.81
3.44
0.7
0.03
-8
0.09
-0.12
-0.08
0.13
-0.06
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.348

> <PUBCHEM_SHAPE_VOLUME>
216.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$