4868340
  -OEChem-06192423183D

 29 29  0     0  0  0  0  0  0999 V2000
   -4.6767    1.7371   -0.9718 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.0161   -0.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336    1.0870    0.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -0.9823    0.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -1.1183    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980   -0.5504    0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.7850    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   -1.3661    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -2.0991   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394    0.1673    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    1.3125    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -0.8385   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    0.5008   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609    0.2177   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    0.1313   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -2.1743    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -0.6032    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    1.4283    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -2.4116   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   -2.0169   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -3.0305   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -2.1353   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    2.3561    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -1.5246   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    0.1659   -1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780   -0.5996   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -0.2285   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562   -0.6894   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455    0.7074   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  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
 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>
4868340

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 0.57
11 -0.15
12 -0.15
13 0.08
14 0.35
15 0.28
18 0.15
19 0.15
2 -0.36
23 0.15
24 0.15
3 -0.57
4 -0.66
5 0.44
6 -0.14
7 -0.15
8 -0.15
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 6 7 8 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>
1

> <PUBCHEM_CONFORMER_ID>
004A48F400000002

> <PUBCHEM_MMFF94_ENERGY>
45.685

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 17749112170774698373
10498660 4 18041267773953334173
10618630 7 10663813113917163585
11046707 91 12391517481259596373
11401426 45 18272652372651737450
12186901 62 18412261779088440711
12633257 1 13335029283033259773
13675066 3 12757419584181301202
13693222 15 8934994884759839351
14252887 29 10881393219359400336
14911166 2 18202002122651967280
14993402 34 17561365075853667206
15775835 57 18260260820413417909
16945 1 18202002126983942746
17834072 32 17967535696135275876
17834072 8 18411706461317921094
18186145 218 18271810167671181968
200 152 16558757810380701240
20112054 13 16443064988955414215
20361792 2 14261351405416205331
20645476 183 18408879651130121047
20645477 70 18201168663264517862
20671657 53 15841554089111649920
20871999 31 18342729763338590247
21065199 12 11170178852703079820
21501925 9 9871750191290028890
22646028 28 13542465375432228469
22926399 65 18259987089025553396
231179 274 17967248685114070516
23402539 116 17967529099719136460
23402655 69 18342172228980154765
23500284 214 17312824870541620777
23557571 272 18337399334913907239
23559900 14 18059861701485475576
25 1 18335139769435315002
26918003 58 10087639291256939053
2748010 2 17913482716649691442
4028521 119 18408038503038307901
633830 44 17240484732401995662
76465 3 13182742511528062284
93112 12 18201718495907151834

> <PUBCHEM_SHAPE_MULTIPOLES>
293.84
8.66
1.78
1.16
0.47
0.31
0
-4.16
4.41
-1.1
0.18
-0.15
-0.04
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.384

> <PUBCHEM_SHAPE_VOLUME>
175.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
