4470492
  -OEChem-05092410493D

 41 43  0     0  0  0  0  0  0999 V2000
    0.7406   -3.8159   -2.4718 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   -0.6677    1.6756 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -1.2192    2.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -0.6626    1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    1.4297    1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    0.9144    1.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    1.1317   -0.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    1.5331    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    1.7949   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -1.5598    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288    1.8765   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    2.4001   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    1.4472    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -2.1748    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -1.6223   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560    2.4816   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134    2.7434   -2.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.7375   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894   -2.8765    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -2.3240   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -2.9512   -1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    0.6300    1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483    0.4677   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    0.2414    1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363    0.0790   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -0.0342    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    1.1320    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064    1.7000    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    2.6620   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -2.1194    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -1.1437   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    2.7548   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    3.2240   -3.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    1.1320   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062   -3.3569    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -2.3735   -2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    0.8241    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.5525   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824    0.1524    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779   -0.1359   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749   -0.3370    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4470492

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.18
10 -0.01
11 -0.15
12 -0.15
13 0.54
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.12
19 -0.15
2 1.45
20 -0.15
21 0.18
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.42
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
5 -0.57
6 -0.76
7 -0.55
8 0.2
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 10 14 15 19 20 21 rings
6 18 22 23 24 25 26 rings
6 8 9 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
5

> <PUBCHEM_CONFORMER_ID>
004436DC00000002

> <PUBCHEM_MMFF94_ENERGY>
72.7334

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17750231409329566331
11552529 35 17058647602527192574
12156800 1 16764158702715605726
12422481 6 18264511528171673049
12553582 1 18116151246002275272
12597179 24 18117271450788206557
12633257 1 17774456004252875832
12714826 92 18335424590550453328
13004483 165 17979335775183125791
13383661 66 17487315278574291343
133893 2 17617652155444776889
13726171 33 17827963677627028124
13931106 250 18199166546852108814
14251751 93 18261108543741393632
15439362 3 17394996657612126244
16752209 62 18263625381781663962
17980427 23 13263525731434573101
20602899 9 17917413342191679351
20775530 9 17263551605679258414
22182313 1 18118423756296006745
23419403 2 17836117505628885815
23559900 14 18201149985057973672
23598288 3 17967252018124788852
23728640 28 18337942467598009330
238 59 17984128271527624310
3027735 51 18129362912796580159
3298306 158 18118954802741983460
465052 167 17753071637396717171
469060 322 18337105778025530879
5265222 85 18269578138404240166
6669772 16 17607515839848235713
9862522 239 18410004412527439850

> <PUBCHEM_SHAPE_MULTIPOLES>
513.22
7.79
4.01
2.39
12.09
2.86
-0.22
-2.71
-1.84
-2.52
3.05
-1.29
0.61
1.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1094.444

> <PUBCHEM_SHAPE_VOLUME>
284.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$