5523858
  -OEChem-04242421573D

 44 47  0     1  0  0  0  0  0999 V2000
   -1.0208   -2.1492    1.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392    1.9775   -0.9534 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    3.4391   -0.8185 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    3.3708   -0.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545   -0.3077   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315    0.6159   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -1.6023    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -0.1200    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141    0.0488    0.6972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4883    0.7901   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -1.3434    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    1.4055    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650    0.3869    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914   -0.6415   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527    2.2851   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -1.0354    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    2.1609    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -1.4431    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -1.6103   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.8238    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -2.4349    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355   -2.6022   -1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -3.0144   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    1.5982   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    0.2257   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -2.1812   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -2.2314    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274   -0.0277    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -0.2671    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585    0.6633    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436    1.3041    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734    0.2664   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316   -1.1459   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018   -1.3036   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    4.2734   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    3.9852   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815   -1.0272    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -1.3018   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    1.1470    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283    2.7266    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    1.3695    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489   -2.7610    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013   -3.0503   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -3.7870   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 10  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 35  1  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5523858

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.03
11 0.49
12 -0.12
15 0.49
16 -0.14
17 -0.04
18 -0.15
19 -0.15
2 -0.62
20 0.14
21 -0.15
22 -0.15
23 -0.15
3 -0.45
35 0.4
36 0.4
37 0.15
38 0.15
4 -0.5
42 0.15
43 0.15
44 0.15
6 0.14
7 0.06
8 -0.12
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 3 donor
1 4 donor
3 2 3 15 cation
3 5 13 14 hydrophobe
5 3 4 12 15 17 rings
6 16 18 19 21 22 23 rings
6 2 8 9 10 12 15 rings
6 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
34

> <PUBCHEM_CONFORMER_ID>
0054499200000001

> <PUBCHEM_MMFF94_ENERGY>
80.6557

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18261965123471398808
1100329 8 17979919311200464897
11582403 64 15458663209814407432
11680986 33 18335425715826382691
116883 192 18268146461588403485
12363563 72 18266181634325729951
12422481 6 18196624407687149008
12553582 1 18192436277201976523
12633257 1 17823961519456647336
12788726 201 17902526895534715394
12839892 36 17980186814347420162
13140716 1 17975127957063845353
133893 2 18195836100077045313
13533116 47 18201999958927505443
13681431 1 18270699596560712198
14790565 3 17330561943214357836
15475509 8 17839752461258795469
15848702 151 18271522010068431663
16945 1 18115580598940360985
17357779 13 18197486325301684727
17492 89 18341332297040138311
17818456 19 17487914310800757465
1813 80 18197792011267706999
19591789 44 16683729087777999521
20510252 161 17903928751305899186
20645477 70 18338503214786966143
20691752 17 17676487220574106217
20905425 154 18335977585033231460
21304303 282 16674405272413912636
22182313 1 18187350005342215309
2334 1 18335132042852751557
23402539 116 18195240014456684206
23419403 2 18116971352584984820
23557571 272 17767122008688359974
23559900 14 18410288150798811467
2748010 2 18190163616621299781
352729 6 17615411788992055043
5845 1 12352398554387808630
6138700 20 18338244847219754052
7364860 26 18341050808423359056
81228 2 17836663932653274010
84936 31 18060136565668643734
90525 40 17760085520142306236
9709674 26 18335699503075650283
9981440 41 17981040035745030353

> <PUBCHEM_SHAPE_MULTIPOLES>
452.52
6.96
3.9
1.3
6.19
1.78
-0.02
-3.07
-0.46
-4.52
0.86
-0.1
-0.28
1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
999.538

> <PUBCHEM_SHAPE_VOLUME>
242.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$