54696640
  -OEChem-04242420173D

 38 40  0     0  0  0  0  0  0999 V2000
   -3.0976   -0.0906   -2.7737 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613   -3.6089    1.1291 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    3.4168    1.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    0.5198   -1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826    1.3620   -0.5368 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -2.7709    0.7980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    1.9450   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098    1.7610   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445    0.6906   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    1.2068   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    0.4126   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509    2.6908    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    2.1440    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591   -0.5187   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    2.7950    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -0.4846   -1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    0.0658    1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -0.5973   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -1.5649   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -1.7284   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -1.1779    1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480   -2.0749    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240   -1.7344    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -2.6587    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    2.5147   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921    1.9982   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    1.4164   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    0.3759   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    2.2122    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    3.4022    2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    0.7522    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    0.1993   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -1.5473   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810   -2.4294   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -1.4335    2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    3.8673    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   -1.8446    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911   -3.5017    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 36  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 23  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 19 24  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54696640

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.62
11 -0.14
12 0.08
13 -0.04
14 -0.14
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 0.18
23 0.16
24 0.16
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
37 0.15
38 0.15
4 -0.57
5 -0.47
6 -0.62
7 -0.12
8 0.28
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 donor
1 4 acceptor
1 6 acceptor
6 11 16 17 20 21 22 rings
6 5 7 10 12 13 15 rings
6 6 14 18 19 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03429AC000000001

> <PUBCHEM_MMFF94_ENERGY>
61.4283

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17701827574591638845
10928967 22 18266754643056031679
114674 6 17905049505594099299
12160290 23 17699585640170094140
12293681 25 18046600547165799367
12506688 2 18410295826105835788
12549972 3 18339907317011357065
12553582 1 18202291298647445478
12633257 1 18129681737156458275
12788726 201 17914047603792125209
12824470 246 18261395499259962632
13103583 49 18128841735984814051
13533116 47 18053673752934131147
13544653 18 18411133615554127604
13583140 156 17842001276254826073
13631057 29 18408613560942172174
14251757 17 17458340840547265794
14787075 74 18341618182989927332
14844126 61 17914317001325664806
14957384 54 10375872940004970724
15163728 17 9511174213916219688
15342168 16 8142094190803071191
15422964 175 18047188833142102261
15475509 35 17833006205845928427
20775530 9 18187367683190579611
21315759 227 18333448763755013590
235170 7 17241046629597754724
23559900 14 18260819445024094789
23598288 3 18129114345838334868
23728640 28 17983016644092700217
27216 239 11671780477364601351
312425 83 16587742014825792862
392239 28 18271794719333143162
445580 102 18408608062815009654
463206 1 18264777738471493515
484985 159 18191027798427334779
5262128 65 16081939294390761477
5309563 4 18267872855271704803
58807428 26 17047969857893423424

> <PUBCHEM_SHAPE_MULTIPOLES>
475.95
9.11
4.08
1.81
3.51
0.31
0.69
9.9
-0.48
0.1
-2.4
-1.71
-0.5
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1016.433

> <PUBCHEM_SHAPE_VOLUME>
264.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$