4583925
  -OEChem-04252410443D

 30 30  0     0  0  0  0  0  0999 V2000
   -0.3138    0.6711    0.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    0.5202    0.6304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.3879   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -1.1122   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    1.2198   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526   -1.5766    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    0.7419    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -0.7495    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    0.5930    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870    0.1590   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065    0.0924   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889   -0.9468    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528    0.6839   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -1.6955   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -1.3407   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    1.1601   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    2.2765   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   -1.5062    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -2.6331    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705    1.3080    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    0.9495    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -0.9358   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578   -1.0686    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    0.9067   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -0.8131   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142   -0.1462   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    1.0731   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823   -0.9992    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771   -0.6985    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002   -1.9398    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  2  9  2  0  0  0  0
  2 10  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
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4583925

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
43
21
3
40
30
39
46
38
8
2
22
49
41
28
48
17
31
44
33
9
37
50
24
29
4
7
12
34
27
13
19
23
5
16
25
35
11
18
47
20
36
6
14
42
10
26
15
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.55
10 0.25
2 -0.55
3 0.25
9 0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
3 1 2 9 cation
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0045F1F500000001

> <PUBCHEM_MMFF94_ENERGY>
3.3185

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.412

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17632579361711099488
10465860 250 18130783443539006640
10751810 167 18334862718496250708
11062470 55 12391511979475094396
12186901 62 18040711438064464517
124424 183 17989485216821929409
12932764 1 17749657554406908808
13024252 1 15502373431267226565
13296908 3 18201712994375909696
14252887 29 16558758901550398982
14577589 140 18060420235342104639
14993402 34 17749665272974453095
15375358 24 17346877828112183188
17834074 16 18409452466285823998
18186145 218 15719111379321343668
190213 19 17603585248512946516
19422 9 18187370964360197620
1986462 14 18408603656056504101
20201158 50 17846785096032150814
20279233 1 17418374692668401678
20281407 28 17489592268475946646
20645464 45 17918279757465162663
20645477 70 16916789518523064668
21119208 17 17603302656865863942
22485316 2 18341893013250998930
23402539 116 17240478092356098084
23559900 14 18271803502620351688
58051976 100 18260833691620181662
81228 2 17058672680688481272

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
8.08
1.32
0.91
7.49
0.3
0.03
1.59
-0.08
-0.86
0.01
0.15
-0.06
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.529

> <PUBCHEM_SHAPE_VOLUME>
142.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$