56846679
  -OEChem-05062413213D

 48 51  0     1  0  0  0  0  0999 V2000
   -2.5705   -1.7919   -1.8260 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -2.1319   -1.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641    2.3278    0.2181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    3.9073    0.2597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234    3.8162   -0.1218 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -0.6903    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    0.7883    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -1.5285   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    0.0667   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    0.2859   -0.6142 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8278    1.0325   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -1.2703   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    1.7229   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187   -0.8444    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967   -1.1769    1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    2.6657    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -0.5994    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    2.5218   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -1.5481   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -0.4391    1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    2.1576   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188   -2.3365    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -1.2274    2.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -2.1762    2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -3.5319   -2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    1.1865   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    1.3723    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473   -2.5965   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -1.3123   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    0.0826   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242   -1.8892    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495   -0.2470    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599   -0.5164   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -2.2244    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198   -1.1058    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -0.5850    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    4.7778    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    4.5145    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    0.2920    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605    2.7985   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    1.1235   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    2.2849   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -3.0779    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -1.1024    3.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -2.7887    2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -3.7521   -3.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692   -4.1819   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439   -3.7542   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  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 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846679

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
5
6
8
3
4
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.33
10 0.42
11 0.03
12 0.49
13 -0.12
16 0.49
17 -0.14
18 -0.04
19 0.1
2 -0.57
20 -0.15
21 0.14
22 -0.15
23 -0.15
24 -0.15
25 0.23
3 -0.62
37 0.4
38 0.4
39 0.15
4 -0.45
43 0.15
44 0.15
45 0.15
5 -0.5
7 0.14
8 0.06
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 25 hydrophobe
1 4 donor
1 5 donor
3 3 4 16 cation
3 6 14 15 hydrophobe
5 4 5 13 16 18 rings
6 17 19 20 22 23 24 rings
6 3 9 10 11 13 16 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
34

> <PUBCHEM_CONFORMER_ID>
0363695700000001

> <PUBCHEM_MMFF94_ENERGY>
87.6817

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18269284456324144548
11578080 2 17415822820780754705
12035758 1 18265351542207750593
12156800 1 17263784401464701419
12160290 23 18264210210013856172
12293681 4 18334577941280598075
12363563 72 18262520406839748314
12422481 6 18125753165421273451
12553582 1 18194971957347806694
12788726 201 18335970974529754995
13009979 54 17414727762712615990
13134695 92 18119530087688257693
13140716 1 18411142445759514136
133893 2 17763465419134107095
13583140 156 16806749282123975584
13911987 19 17179123418996493988
13965767 371 17914640459502166969
14790565 3 17399536996158333205
14844126 61 18338782430479432578
15420108 30 17769962356038538001
16945 1 18197208144654944028
19930381 70 17258193689948762207
20567600 347 17614565839491301901
21524375 3 17686054994248713413
22182313 1 18057902251163004910
23419403 2 17607515036309614791
23559900 14 17096073827222064470
23598288 3 18335434455815668486
23728640 28 18195234529967777754
2748010 2 17983879803506725150
3380486 145 18201446856400430346
3383291 50 17615691734792662515
352729 6 18338804390304260556
394222 165 16029812770741169666
404807 78 17168143413610867693
484985 159 17385725742817262778
539174 4 17697900394087260033
57527295 17 17825357895082442503
6438718 38 18339366253651762907
70251023 43 18265884937979751278
81228 2 18261686860924470961
9709674 26 18197498424820623964
9981440 41 17983002359237201938

> <PUBCHEM_SHAPE_MULTIPOLES>
497.53
6.28
4.33
1.91
6.66
3.65
0.78
-3.59
0.34
-3.26
-0.95
-1.69
-1.91
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1075.172

> <PUBCHEM_SHAPE_VOLUME>
278.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$