45791925
  -OEChem-06202408573D

 31 30  0     0  0  0  0  0  0999 V2000
   -3.5233   -2.5316   -0.6255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.7700    0.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    0.5114   -0.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    0.5753    0.8391 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -0.6679   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -0.3377    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    0.5138   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -1.5728    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314    0.6254   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836    1.5630   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    1.8069    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    0.0232    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032   -1.2790    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -1.1958   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -1.2698    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    0.1722    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    1.4739   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -0.0150   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788   -1.0894    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -1.8202    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865   -2.5113    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7253    0.4033   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    1.2015   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    1.2610    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.0466   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    2.5242   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121    2.4673   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    2.2767    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    0.0959    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097   -1.5813    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779   -1.1857    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45791925

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.29
10 0.28
11 0.3
12 0.57
13 0.35
2 -0.56
29 0.37
3 -0.57
4 -0.73
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 donor
3 5 8 9 hydrophobe

> <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>
02BABAB500000001

> <PUBCHEM_MMFF94_ENERGY>
12.6993

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18413670227323128851
11159736 12 18333725802267650706
11806522 49 18335143128569316596
12410352 35 18261103029141010050
12757275 245 18412265038651808227
13167823 11 18334859377317825042
14123255 52 9079124349132978785
14123260 362 8934996001345958182
14251710 61 18337956804499595291
14251732 16 18341045299040517824
17834072 32 8790895085536481015
17834072 33 18335424599467091132
17834074 16 18272374118489503486
18186145 218 13984668070019265828
18915474 69 18334860532574207414
200 152 17748828501444141604
20281475 54 18411421713048869784
20432913 95 16630806586624001878
20621476 21 17703244918779719038
20621476 91 18199449112925060410
20645477 70 14562807695538421144
20671657 53 18334019405746942349
22485316 2 18334857208074438860
22926399 65 10737285753260001438
23402539 116 17458061547825027836
23403322 49 18409166623548640099
23559900 14 18341602741907440568
27216 239 10087643719484363359
351380 3 18335704970263102195
57265010 4 17489595515392173161
58143232 49 18340770437390341733
7062679 117 18411425020674633198

> <PUBCHEM_SHAPE_MULTIPOLES>
252.68
10.99
2.13
0.89
7.09
0.8
0.03
5.73
0.58
-1.71
0.1
-0.21
0.04
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.372

> <PUBCHEM_SHAPE_VOLUME>
162.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
