5584
  -OEChem-05082412593D

 48 50  0     1  0  0  0  0  0999 V2000
   -0.3943   -0.0093   -0.7681 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    2.2073    0.9022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679    1.3621   -1.0680 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2934    0.9626   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -1.2326   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    0.3566   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    1.9459    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522   -1.7935    1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -0.3291    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -2.0774    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    0.2188    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    2.3429   -2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.6877   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895    0.8852   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -3.3160    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    0.6022    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -2.9031   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998    1.2617   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -3.7234   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    1.1209    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    0.9679    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    2.8381    2.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    0.4791   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730    1.9011   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691    0.5852   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    1.2665    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252    2.8791    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -2.3451    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707   -2.2077    2.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    0.2697    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -0.2574    2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    1.9399   -3.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    2.5331   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    3.3029   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537   -1.1398   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    0.9881   -2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -3.9756    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    0.4968    2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -3.2102   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426    1.6596   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -4.6754   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3980    1.4116    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    0.6201    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    0.1629    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    1.1361    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    3.7814    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    3.0873    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    2.1931    2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  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  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5584

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.14
11 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 0.27
22 0.27
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.37
40 0.15
41 0.15
42 0.15
5 0.1
6 0.1
7 0.27
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 12 hydrophobe
1 2 cation
6 5 10 13 15 17 19 rings
6 6 11 14 16 18 20 rings
7 1 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000015D000000004

> <PUBCHEM_MMFF94_ENERGY>
90.8799

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17474162911565454872
10764073 3 14424545125957399301
107951 10 15977161372017760482
12160290 23 17764877183268424454
12716301 132 18049177849381317620
12788726 201 17324921946473195742
13134695 92 18054792780043434847
13681431 1 18051990124967686942
14468879 13 15692615528335273368
15852999 172 18334576884127845065
16945 1 18269266868295417119
17876694 64 16985750797248374179
1813 80 17342381770025943999
18981168 100 16839127975379823888
19765921 60 17488738007881075665
20600515 1 17903659396695431182
21731228 192 18265604549671529408
22182313 1 17894636925153651091
22907989 373 17614008812054702325
23419403 2 17902210240221946668
23526113 38 17606700031942532935
23559900 14 18041856008236282397
23728640 28 17904174255983857482
2748010 2 17464019878593096939
35225 105 17837783592088556794
394222 165 17704064110080056245
4340502 62 18341056298319913459
474 4 18202274814484017296
484985 159 15796181706883788056
495365 180 18262519187522476509
57527573 199 15869648664143376164
5845 1 15902652034722349662
7364860 26 18269552750008631431
81228 2 17405154409400322014
84936 182 18271257018764922097
84936 31 18270110215252093783
90316 7 17114387494362359482

> <PUBCHEM_SHAPE_MULTIPOLES>
442.79
5.85
4.05
2.08
4.62
2.67
0.28
-4.23
0.64
-4.76
0.41
-0.6
-0.91
1.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
936.692

> <PUBCHEM_SHAPE_VOLUME>
244.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$