3075702
  -OEChem-05042402323D

 24 25  0     1  0  0  0  0  0999 V2000
   -4.9927    0.5830    0.3159 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -0.6132   -0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    1.0751   -0.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    1.2059    0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    0.0577   -0.5226 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4752   -0.8935    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -0.0285    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    0.5246   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -0.3819   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944   -1.4317   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746    0.9070   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504   -1.1642    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405    0.1597    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462   -0.2871   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -1.9395    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -0.8447    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246    0.1815    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4987   -0.3845   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.6857    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    1.0597    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    1.1913   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -2.4586   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    1.7974   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692   -1.9765    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3075702

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 0.16
12 -0.15
13 0.49
19 0.36
2 -0.36
22 0.15
23 0.15
24 0.15
3 -0.78
4 -0.62
5 0.21
7 0.21
8 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
1 4 acceptor
4 3 5 6 7 rings
6 4 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
002EEE7600000001

> <PUBCHEM_MMFF94_ENERGY>
41.9855

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16558751213020829652
11132069 177 18342181063669581133
11401426 45 18343580742304101325
12119455 92 17418372480607250567
12251169 10 18335421270471765300
13214271 11 18273496797349897447
13380535 76 18412829066668823559
13675066 3 17821450157620887525
14144814 61 18407759235727313906
14325111 11 18410575089300963654
14445660 50 18409169934788888790
17846911 113 18202003209558261513
18186145 218 17967529082328316046
18522853 276 18413671305154471280
190213 19 17530964691736896042
19050596 39 18334855047906199682
200 152 16917063369774516815
20279233 1 17489594462951157534
20645477 56 18343304764511054549
20645477 70 16199880453574954364
20871999 31 10447932737530199595
22485316 2 18334855034783946898
23402539 116 18272080600656239789
23559900 14 18130794447445705150
26918003 58 17313105258675405865
366044 4 18341895182399601855
42 15 18114181925865946418
5104073 3 18337390538535737280
5374978 207 18410853261405775272
573450 72 18336537274520958378
69090 78 18272086097882218559
7364860 26 18199189473377751854
77779 3 18409730677387621794

> <PUBCHEM_SHAPE_MULTIPOLES>
253.57
9.8
1.26
0.7
2.62
0.15
-0.02
-1.29
-1.71
-0.47
0
0.18
0.02
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.294

> <PUBCHEM_SHAPE_VOLUME>
148.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$