379976
  -OEChem-05211314003D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.9448   -1.1503   -0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    2.8065   -0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507   -0.4287    0.5767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    1.1165   -0.5169 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -0.2930   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -0.6497   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423   -0.6102    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -0.0475   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    0.0095    1.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    0.1189    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -0.7491   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    1.6133   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884    0.5802   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074   -0.4199    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659   -1.7308   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    0.9311    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4502   -1.3843    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7530   -0.0565    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954    0.3438   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -0.3225   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -1.7430   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -1.6998    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.2615    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -0.4265   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    1.0442   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    1.1041    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -0.3096    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    1.7898   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309    1.2166    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731   -0.2016    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571   -1.4971    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -2.7671   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343    1.9615    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164   -2.1491    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548    0.2102    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568   -0.1076   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956    1.4234   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
379976

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 0.41
11 0.08
12 0.54
13 0.09
14 -0.29
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.3
2 -0.57
28 0.37
3 -0.81
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.73
5 0.58
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0005CC4800000001

> <PUBCHEM_MMFF94_ENERGY>
49.0324

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17988629784117399827
11132069 177 18342462521761815149
12011746 2 18130779045677267537
12107183 9 17540806197411311048
12186901 62 18342452608740100940
12236239 1 17676487241732373006
12390115 104 17986684666423055785
12403259 415 17775278366331750904
12916748 109 18407761430919721928
13140716 1 18339365287779960689
13214271 11 18272930523112751621
13288520 33 18409167718385472935
13533116 47 17748821900670277898
13897977 58 18408323276396830012
14787075 74 17967534605545560536
15219456 202 17703792483336917287
15375462 189 17894628167282805115
16945 1 18410009893401477949
17349148 13 17022904545155147970
17804303 29 18272930552613201985
17834072 33 18040718078368630038
17862501 102 17894908512493121674
1813 80 17313392188387579558
18785283 64 17487885921003737936
18915476 22 16844735196611925892
19784866 170 18343304747378781575
200 152 16153423948022634199
20510252 161 18199468775243045825
20645477 70 14346060994235173936
21267235 1 18336271236226492995
2297311 6 18342747316516247540
23402539 116 18335698351401669558
23536379 177 18411140221620186130
23557571 272 18272657818201101564
23559900 14 18199198299582531198
26918003 58 16950567688085564163
2748010 2 17833843672944189261
2838139 119 14620519974422216043
34934 24 18262232215003217193
474 4 17241900985099404324
542803 24 18040716974324781394
59755656 215 17703801293027206246
633830 44 14907885099146922834
7495541 125 18201435909182816824

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
10.92
1.61
1.09
10.13
0.79
0.15
-1.17
0.62
-1.93
-0.19
0.76
-0.1
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
790.934

> <PUBCHEM_SHAPE_VOLUME>
203.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$