10391
  -OEChem-04262410453D

 25 25  0     0  0  0  0  0  0999 V2000
    5.2986    0.8733    1.1124 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    0.1798   -1.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   -1.2558    0.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -1.5601   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -0.6022   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -0.2333    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -0.3983   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -0.8861    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    0.5590   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537    0.6991   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    0.0040    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    1.4490   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    1.1715    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -2.5855   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -1.5523   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -1.6737    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -1.2278    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    0.1465    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -1.7916    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353    0.7855   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    1.6978   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670    0.3184   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854   -0.2118    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356    2.3577   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150    1.8645    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  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 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10391

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 0.29
11 -0.15
12 -0.15
13 -0.15
16 0.37
19 0.15
2 -0.57
20 0.15
23 0.15
24 0.15
25 0.15
3 -0.73
4 0.44
5 -0.14
6 0.06
7 0.57
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 donor
6 5 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000289700000002

> <PUBCHEM_MMFF94_ENERGY>
21.1609

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 12035443935123816720
11127187 94 10879989151531885233
11132069 177 18188220835836407543
11543360 7 13038898963122503730
12251169 10 17458070364976213535
13675066 3 18260546715117366866
14123255 352 18201433701411611368
14123260 362 17203612609547822408
15775835 57 18342175552989299827
18186145 218 17846227639531798582
200 152 13118000024099822179
20112054 13 18410572877318914166
20281407 28 12612745818217689282
20325693 3 12391517490282099833
20361792 2 12035740824717384911
20432913 95 14273729651666545672
20645464 45 18272656752969857111
20645476 183 14261346947076881661
20645477 56 18273215335178882662
20645477 70 15984557663043431950
20871999 31 12103847856169880339
21119208 17 13902191478089863216
21650355 55 17240491338003616289
22485316 2 11458424652356618902
22926399 37 17418374671204290241
23402539 116 18197767998195615951
23402655 69 14548749373760996578
23403322 49 8502378831960786504
23500284 214 18201722859620376514
23557571 272 17560803298210202390
27216 239 18410855486182945433
3286 77 15068629313470364156
4028521 119 16917068841172754456
528716 315 13973959909296686165
90316 7 16805606919575540909

> <PUBCHEM_SHAPE_MULTIPOLES>
258.55
8.9
1.41
1.2
10.23
0.07
0.01
-4.41
-3.35
-0.56
0.06
-0.16
-0.1
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
511.813

> <PUBCHEM_SHAPE_VOLUME>
154.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$