2746740
  -OEChem-04252413103D

 37 39  0     0  0  0  0  0  0999 V2000
    7.7313   -1.8278    0.4666 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    0.9328   -2.0213 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021   -1.9518   -1.2687 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    1.9072    0.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -3.7863    1.6980 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7537   -4.5342   -0.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    1.2529   -0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.0614   -0.5541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    0.0736    0.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916   -3.5748    0.6023 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7490    2.2024   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    2.1653   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429    3.1727    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    3.1204   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -0.3848   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    1.1568    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    4.1279    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    4.1019    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -1.4951   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345    0.2791    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836   -0.2842   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232   -1.9413   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339   -0.1672    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -1.2774    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049   -2.2612    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -1.0685    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    0.5600   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    3.2755    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345    3.1201   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746    4.8929    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -0.4732   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    4.8457    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -2.0220   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0265    1.1441    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953   -2.8077   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2510    0.3591    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693   -0.9663    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  9 21  2  0  0  0  0
  9 26  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 25 26  2  0  0  0  0
 26 37  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
2746740

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 0.96
11 0.12
12 0.1
13 -0.15
14 -0.15
15 0.12
16 0.69
17 -0.15
18 -0.15
19 -0.15
2 -0.16
20 -0.15
21 0.43
22 -0.15
23 -0.15
24 0.18
25 0.12
26 0.08
27 0.37
28 0.15
29 0.15
3 -0.08
30 0.15
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.52
6 -0.52
7 -0.55
8 -0.55
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
1 8 donor
1 9 acceptor
5 3 9 21 25 26 rings
6 11 12 13 14 17 18 rings
6 15 19 20 22 23 24 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>
3

> <PUBCHEM_CONFORMER_ID>
0029E97400000002

> <PUBCHEM_MMFF94_ENERGY>
71.3074

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.875

> <PUBCHEM_SHAPE_FINGERPRINT>
10462674 296 17769640233898429998
107951 10 17981323396354983885
11756154 5 18410573964288804513
12107183 9 18125461915357778091
12760667 363 18411695487613189261
12969540 37 17617097344897265637
12990986 174 18410576214366208239
13631057 29 18335698330369892498
13911852 28 18195244640727084903
14251740 79 17967533458572943442
14844126 61 18412823551914471475
14863182 85 17110444646140317781
14866123 147 18410859833364939265
14950920 106 16414913183364137962
15927050 60 17766276475978769813
17138139 8 17749381603269909602
17492 89 18409728504271774844
17844677 252 18201152170927581196
17859628 70 17472142151628864059
18927931 339 18130500843302158764
19611394 137 18341321276443382840
20775530 9 18116709814994583363
21315759 227 18335411370788530022
229767 44 18199488609844910153
23466295 7 18408888438596194305
23523787 8 17464770716396925127
23559900 14 18341877585755755064
3383291 50 18411698747825669507
3737641 26 18198068181770175876
4015057 19 17344034460636241880
4073 2 18198339564512289342
437815 12 18339071692632342295
4409770 3 18335697196873216013
44802255 64 17606394350657016285
484985 159 18335699404259292617
4921388 177 18338233739458731116
5047190 19 18335428929137672850
5104073 3 18129087932754153312
5309563 4 18339922748438721239
5372103 7 12894247093514695291
56633871 153 18268999868060601163
6431902 208 18411693297132908630
6441014 3 18264768929472977066
6695519 79 16988263370924754658

> <PUBCHEM_SHAPE_MULTIPOLES>
507.1
14.79
5.68
1.31
31.58
1.17
0.21
13.01
-2.24
-11.4
-2.16
-1.04
0.27
1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1060.681

> <PUBCHEM_SHAPE_VOLUME>
286.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$