55759351
  -OEChem-04192420493D

 49 52  0     0  0  0  0  0  0999 V2000
   -6.7517   -1.1320   -2.7546 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    0.3439    2.1223 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    1.5104   -2.0778 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    4.3513   -0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    2.6234    0.7523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305    0.7045   -0.3394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -5.0223    1.8463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    1.4475    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    2.9104    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    0.6025    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    3.4766    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    1.2247    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    0.8566    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    3.1666   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    2.2211   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7967    0.1374   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383   -0.1342    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -0.1775   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   -0.7081    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254   -0.7490   -1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3431   -1.0099   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    0.0479   -2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775   -1.0599   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -1.5637   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.5836   -1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -2.5912    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -2.6111   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -3.1149    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -4.1674    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    1.4513    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    3.5266    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    2.9682   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    0.5232   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266   -0.4178    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    3.5269    2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    4.4965    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288    0.6039    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325    1.2248    2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    1.4933    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    2.8145   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    0.0280   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0213   -0.9146    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3295   -1.4546    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344    0.3338   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -0.3159   -3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -1.1644    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -1.2137   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539   -2.9730    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -3.0099   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 16  1  0  0  0  0
  7 29  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55759351

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
19
3
61
29
41
81
53
94
99
106
6
95
98
4
44
80
62
37
45
63
75
66
93
34
8
83
71
78
79
35
18
50
96
13
7
108
85
52
76
74
26
109
64
58
14
22
77
86
90
100
32
47
102
112
20
70
36
87
68
5
69
84
16
43
91
38
12
59
11
97
72
92
55
56
23
60
10
67
103
39
17
21
107
115
9
49
105
54
111
104
42
40
65
28
27
48
73
33
82
113
101
1
88
24
57
31
114
30
51
110
89
15
46
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
11 0.3
12 0.3
13 0.2
14 0.57
15 0.29
16 0.23
17 0.04
18 -0.15
19 -0.15
2 -0.08
20 0.18
21 -0.15
22 0.37
23 -0.14
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.07
29 0.48
3 -0.46
4 -0.57
41 0.15
42 0.15
43 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.66
6 -0.57
7 -0.56
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 6 acceptor
1 7 acceptor
5 2 6 13 16 17 rings
6 16 17 18 19 20 21 rings
6 23 24 25 26 27 28 rings
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
0352D1F700000002

> <PUBCHEM_MMFF94_ENERGY>
57.2167

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 14476972190302348147
10622 236 18201155447665478363
10842051 180 18187647952330980346
11069576 57 18190470367908081926
11227150 75 17826207641303351962
11828532 37 15358276981717192289
11991303 11 17756718786359885636
13383668 262 17833520755929253703
14347332 77 18130790053910867633
15001296 14 17631446933622635813
15968369 26 18188195606724531115
17134984 74 18339357599593653551
1813 80 18131069290607697865
18681886 176 15553612966212969233
19026451 147 18341328916520541942
19319366 153 18408323306768206206
20764821 26 18338523052814216810
20775438 99 18059012908020255358
20775530 9 17901399891857947866
21133410 171 17610309694389282490
21703447 108 18131628997840732120
23516275 137 16625233222470701198
34797466 226 17095812130670128253
3882209 13 17753876226231430882
397830 11 10519701242210331661
4573279 79 16518465000338659322
463206 1 18271533090661795834
484989 97 18119553135000408282
504843 32 17259045823934616976
513532 50 16443062824735034996
5951187 136 15864069896662344100
59682541 52 18335688443729509703
6669772 16 18267303321265001728

> <PUBCHEM_SHAPE_MULTIPOLES>
585.56
14.02
5.24
2.22
22.81
1.39
-0.82
6.95
-7.58
-9.02
2.51
1.39
0.63
-2.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1222.388

> <PUBCHEM_SHAPE_VOLUME>
333.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$