9502
  -OEChem-10201909223D

 25 25  0     0  0  0  0  0  0999 V2000
    3.7510    2.2233   -0.2057 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8694   -0.7860    0.2001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    1.2723   -0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -1.9001    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    0.2431   -0.1707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -0.1099   -0.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    0.0129   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    1.0853   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -1.2811    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -0.6862   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    0.8578   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -1.5087    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -0.4393    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741   -0.8671   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609    1.8838    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    1.2115   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    2.0941   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -2.1606    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483   -2.5257    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670   -0.6311   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   -0.5829    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -1.9418   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    2.9682    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226    1.6171    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074    1.6085    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9502

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.69
11 0.18
12 -0.15
13 0.18
14 0.3
15 0.28
16 0.37
17 0.15
18 0.15
19 0.15
2 -0.18
3 -0.32
4 -0.57
5 -0.55
6 -0.32
7 0.12
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 5 donor
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000251E00000001

> <PUBCHEM_MMFF94_ENERGY>
42.2971

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18409735049601278924
10608611 8 18408600374733333333
11471102 20 18408318908763015902
12162725 195 18412544310262738837
12251169 10 18409728460709951303
12346645 44 18338234972082332628
12932764 1 17346308336839199855
13675066 3 17988637497973693282
13922767 16 18413102858191192968
14144814 61 18408603647746079321
14325111 11 18337109072370519444
14415576 193 18410858771911983084
15196674 1 18410011043888477069
15442244 35 18267021656908575994
15536298 74 18412262869920112172
17834072 32 18123471579677768689
17834072 33 18411979199777426023
18186145 218 18336828593578334189
200 152 18201715154401626458
20279233 1 16153423961176516161
20645477 70 18411699898423653134
21267235 1 18410300211072629975
21452121 103 18270389599339484296
21501502 16 18410009952871552509
23402539 116 18272923934833438199
23402655 69 18412819179785496445
4214541 1 18410573976730386605
474 4 17822857618562438780
4990 188 18202013135602132044
5104073 3 18408886247703717433
77779 3 18410012151910671327
9709674 26 18412268324096672159

> <PUBCHEM_SHAPE_MULTIPOLES>
290.73
9.23
2.06
0.68
2.41
0.64
-0.06
1.11
-0.35
-0.34
-0.14
0.13
0.12
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.402

> <PUBCHEM_SHAPE_VOLUME>
175.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$