4961835
  -OEChem-06192423183D

 29 29  0     1  0  0  0  0  0999 V2000
    4.3976    0.5774    1.8242 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964   -1.8159   -0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799    0.6868   -1.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.2416   -0.0611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    0.3269   -0.9932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9064    0.5404   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687   -0.5334   -2.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -0.5410    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    1.8390   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -0.3239    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    2.0561    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -0.0053   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    0.9747    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -0.6795    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -2.8608    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    1.3004   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -0.1537   -2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -0.5183   -2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -1.5842   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -0.8622    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    2.6941   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498   -1.1134    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272    3.0672    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701    1.1452    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144   -1.2418    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   -1.3558    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -2.9147   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -2.7825    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -3.8046    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4961835

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
12
78
56
64
53
33
3
39
84
91
2
48
17
86
60
36
51
90
50
44
68
28
85
89
18
25
71
59
66
5
52
11
83
92
1
16
80
55
77
73
97
69
13
7
82
37
93
88
9
70
62
95
24
96
40
35
94
74
15
30
8
76
29
61
38
81
27
41
47
67
23
63
49
45
65
79
26
46
42
10
87
32
6
43
58
22
21
72
34
31
20
54
19
14
75
57
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 -0.15
11 -0.15
12 0.57
13 -0.15
14 0.35
15 0.28
2 -0.36
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 -0.73
5 0.44
6 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 donor
6 6 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
004BB62B0000000C

> <PUBCHEM_MMFF94_ENERGY>
41.7527

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18273497862201301061
11137873 295 14056991694421087808
11265709 11 17980477085834215455
122479 349 17989199331035300712
12251169 10 18333730204529754224
12824470 246 17242736630620569331
13083527 12 17483106438336266727
13296909 8 18409157831375876323
13764800 53 17918277558262663000
14178342 30 18335129904460049050
14787075 74 17036704799005294452
15342168 16 16128373826168006552
15375462 189 17751656560950810771
15669948 3 18335713778971591582
16945 1 18410579491436746357
18219364 16 16558745767223955194
20361792 2 15936408944476367486
20510252 161 18270696268119580001
20645464 45 18129670703253683781
20645477 70 15140951872978844386
20871998 184 18200046152023282479
212916 134 18267857294520691801
21650355 55 18336823190715282201
22445834 79 17894636962995927824
23402539 116 18343012312146581319
23419403 2 17837741763639574389
23557571 272 18129965449800671495
23559900 14 18270416987797025598
23598294 1 18264221355401157034
257057 1 17836363023187198391
27216 239 17631718478376638096
2748010 2 17975439935567627007
3086196 2 18338227296875749435
4072396 5 18114192882965958753
5706482 22 18337668616604824683
58807428 26 18191877729895540883
7097593 13 18188201010299180426
7364860 26 17547581379445617591
77492 1 17531544147112479629
81228 2 18196678339502073019
90316 7 18187644669747091676

> <PUBCHEM_SHAPE_MULTIPOLES>
293.84
6.79
2.1
1.51
6.84
1
0.49
-1.53
-3.81
-2.34
-0.41
1.17
0.05
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.819

> <PUBCHEM_SHAPE_VOLUME>
173.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
