66461
  -OEChem-05072417403D

 37 38  0     1  0  0  0  0  0999 V2000
    1.9326    0.1530   -2.8787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    0.9505    1.8043 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689   -1.1486   -2.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    1.6030   -0.3688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661    1.3503    0.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    3.0841    1.2070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -0.4659   -1.1703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4452   -1.4274   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894    0.8005   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -2.7246    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -0.1017   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -3.5640    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.1843   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -0.0760    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -4.8305    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    0.5123   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    0.2518    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353    2.6221    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    0.5460    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407    2.2807    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -1.7170   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -0.9486    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    0.5329   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215    1.4695   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -3.3091   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -2.5413    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -3.8334    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -2.9783    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -1.3319   -2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909   -0.2596    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -4.5927    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -5.4171    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -5.4548    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    0.7421   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    0.2821    2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764    2.9897   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    2.3755    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 20  2  0  0  0  0
  6 18  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66461

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
30
38
24
29
63
71
28
60
4
59
64
44
53
70
12
3
65
31
55
2
49
7
22
23
62
6
14
50
11
69
20
10
57
8
61
15
1
67
72
5
45
56
13
27
16
32
25
18
47
48
46
42
68
17
21
41
37
43
58
66
34
19
39
54
35
26
52
33
51
40
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
11 -0.14
13 0.18
14 -0.15
16 -0.15
17 -0.15
18 0.04
19 0.18
2 -0.18
20 0.37
29 0.4
3 -0.68
30 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 0.31
5 -0.71
6 -0.57
7 0.42
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 3 acceptor
1 3 donor
3 4 6 18 cation
3 5 6 20 cation
5 4 5 6 18 20 rings
6 11 13 14 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0001039D00000009

> <PUBCHEM_MMFF94_ENERGY>
48.4703

> <PUBCHEM_FEATURE_SELFOVERLAP>
38.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12549972 3 18059866052029117410
13294875 104 17694505840661770308
14617773 55 17387705026828928094
14817 1 13381006362080324183
16945 1 18266480838905780941
20600515 1 18119240907772359439
20602899 9 17466454124190673942
21524375 3 18057878039736070125
23419403 2 16985229791718841742
23557571 272 18269846483075335836
25 1 16558181601710853984
394222 165 17556292861343108793
427121 178 18127148398036621953
539174 4 17044802250803364866
5845 1 17770214178439438957
5895379 119 16905026045539656771
59554788 281 18337381669375639759
621550 5 16764291808115414182
6442390 28 18052293667934582153
6992083 37 17749371656025002158
81228 2 18341056319151236663
9841814 1 17183923891000425411
9981440 41 17488438876652351610

> <PUBCHEM_SHAPE_MULTIPOLES>
394.52
4.94
4.28
2.3
4.98
0.84
1.34
1.88
-2.63
-6.54
-2.87
1.29
0.26
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.675

> <PUBCHEM_SHAPE_VOLUME>
230.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$