151900
  -OEChem-04242408413D

 27 27  0     1  0  0  0  0  0999 V2000
   -3.8801    0.2301    0.0703 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    0.3135    0.5623 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    0.5067   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -0.2155    0.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6394    0.4376   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983   -1.7255    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606   -0.6147   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    1.4278    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -0.6782   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926    1.3641    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113    0.3112   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -1.3571    0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    0.1186   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.5702   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   -0.0307    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -2.2042    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -1.9668   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   -2.1835    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -1.3871   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428    2.2503    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    1.3202    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    0.1821   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -1.5038   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    2.1439    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851   -2.1871    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336   -1.4868    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824   -1.3745    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  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  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151900

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.33
10 -0.15
11 0.1
12 0.23
19 0.15
2 -0.99
20 0.15
21 0.36
22 0.36
23 0.15
24 0.15
3 0.14
4 0.27
5 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 cation
1 2 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0002515C00000001

> <PUBCHEM_MMFF94_ENERGY>
21.5532

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18342177786593911265
11132069 177 17632578258004601269
11769659 78 17894349999204175707
12032990 46 18412833464567212831
12251169 10 18060416940959770056
124424 183 18408881841816220805
12932764 1 17703494541840546500
13675066 3 18411696573707132365
13705890 14 17168146779524901157
14252887 29 18130517378651934718
14350558 41 17895202120494227343
15375462 189 18342451573552671578
15775835 57 17846774109627120114
16945 1 17703795820848318141
177051 138 18335143067996532866
18186145 218 8502652623130020367
19026448 4 17530679935637455557
19026448 5 17458354056425191485
200 152 15646767881984400296
20201158 50 13912323447891449304
20279233 1 15068628179984152224
20281407 28 18333736818673810633
20510252 161 17560522802496740832
20653085 51 11311761899981296466
21119208 17 8862944987361204792
21293036 1 11241973680926629421
21501925 9 18410576201628902029
22445834 79 18339635634253827106
22485316 2 17676482839417197011
231179 274 11167951246461219939
23402539 116 17703215257387087813
23402655 69 11098395115472744467
23463225 33 18413108333689010980
26918003 58 18260542316469404219
2748010 2 17628936542418252821
369184 2 18130213874861660004
42 15 18410011005286330546

> <PUBCHEM_SHAPE_MULTIPOLES>
245.82
7.25
1.48
0.95
0.16
0.21
0.07
2.22
-2.28
-0.07
-0.25
-0.14
0.14
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.96

> <PUBCHEM_SHAPE_VOLUME>
151.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$