50988900
  -OEChem-06192423233D

 33 34  0     0  0  0  0  0  0999 V2000
   -4.0763    1.7601   -2.1940 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -0.6880   -1.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007    1.7503    0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    0.3373    0.1460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -0.5268    0.5606 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    1.5379    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    2.3979    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    1.3844   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    0.2042   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -0.5923    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   -0.3200    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -1.2296    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -1.7742   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -0.9387    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -2.4115   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -2.6837   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647    0.8014    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7115    0.9913   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053    2.0700    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    1.2624    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    2.9760   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    3.1019    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567    1.0700    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979    1.7622   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    0.5842    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.0495   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -1.8365    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -0.1666    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -3.1279   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -3.6044   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -1.2501    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4590    1.6472   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    0.0477   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50988900

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.29
10 0.12
11 -0.15
12 -0.14
13 -0.15
14 0.44
15 -0.15
16 -0.15
17 0.57
18 0.35
2 -0.57
25 0.15
26 0.15
29 0.15
3 -0.57
30 0.15
31 0.37
4 -0.48
5 -0.73
6 0.3
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 5 donor
5 4 6 7 8 9 rings
6 10 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_CONFORMER_ID>
030A076400000002

> <PUBCHEM_MMFF94_ENERGY>
41.6506

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18334852814507829701
10608611 8 18056486277543551362
10670039 82 17257097489868423892
11045515 52 17334763670801319095
11543360 7 14189580758069327234
11725454 13 18113890551079360803
12077114 3 18261957443737265299
12403259 415 18339091470181202169
12500047 106 18198908196295908666
12596602 18 14418148321968188317
12670546 177 17704072923511339879
12730499 353 18411426081663573731
13103583 49 10809906199042213765
13134695 92 17760361094187945391
13464514 151 18196103144074346299
13583140 156 17967817175395878482
14250199 8 18126281931534702153
14957384 54 18115292492771561296
17134986 127 18412824698644593002
17834072 32 18410294730942195761
18186145 218 17916607426059844010
193927 3 11671780511513388349
20281475 54 9079119968171586403
20645477 56 18268436921794738842
20645477 70 17774460342544631350
21524375 3 18408886226324020683
21639500 275 18201440242277440539
231179 274 18260267429988349818
23382010 3 17846770845304366827
23557571 272 17968395506355433243
23559900 14 17702961343869331072
238 59 18200582610444088781
25 1 18342464698788293691
2748010 2 17914352400747052306
2838139 119 18187631493187945165
3060560 45 18272932683196640326
341906 21 17313101947487807093
4028521 119 18408037412264327113
4921388 177 12607139417017516403
633830 44 17559702605524318826
9862886 166 12895067444794299756

> <PUBCHEM_SHAPE_MULTIPOLES>
350.6
8.94
2.77
1.35
2
0.56
-0.37
-7.05
-2.43
-0.08
-0.46
1.07
-0.29
1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.941

> <PUBCHEM_SHAPE_VOLUME>
202.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
