57392629
  -OEChem-04162411563D

 53 56  0     1  0  0  0  0  0999 V2000
    3.7346   -2.0366    1.9602 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    0.4733   -0.1810 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184    3.9353    1.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -2.9831    1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495   -4.5600    1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396    1.1467   -0.5688 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5522    2.2444    0.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    1.3143    0.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    2.9140    0.4356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0971    3.7866   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581    1.9032    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    2.9381   -2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    1.9395   -1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -0.1209   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    2.8228    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -1.1127    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540   -0.3924   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    2.0165    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264   -2.3761    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6284   -1.6557   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -2.6477   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    2.2919    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    0.3095   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   -3.4112    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737    3.5221    1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834   -0.8973   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570   -2.0152    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206   -0.9257   -1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -3.1616   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314   -2.0720   -2.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051   -3.1900   -1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    3.5686    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    4.4455   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603    4.4338   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838    1.2448    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718    2.4320    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    3.5880   -2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    2.3956   -2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    1.2965   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688    2.4753   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218    1.3379   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -0.8837    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063    0.3606   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5943   -1.8662   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296   -3.6252   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    3.6557    2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588    3.4790    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    4.4016    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -0.0636   -2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -3.6883    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -4.0417    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -2.0941   -3.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808   -4.0824   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  2  0  0  0  0
  4 24  1  0  0  0  0
  4 50  1  0  0  0  0
  5 24  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 41  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  2  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57392629

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
96
151
14
89
108
91
147
105
51
109
83
28
123
140
130
45
62
160
103
161
68
157
114
174
143
175
37
172
88
142
106
113
63
99
21
92
155
117
16
144
102
31
118
173
135
171
82
125
41
48
80
150
112
153
110
129
158
148
165
138
146
128
23
15
141
132
101
126
133
104
71
145
137
56
84
111
127
98
38
121
64
120
69
154
85
164
131
32
74
5
43
67
77
97
149
159
24
44
152
116
169
36
4
90
163
78
72
166
13
29
119
7
27
33
57
170
70
94
79
167
22
58
26
46
76
9
156
61
115
124
100
107
53
20
47
87
66
25
162
3
86
18
122
54
134
11
59
2
95
8
73
81
12
139
93
168
136
65
6
60
75
42
50
52
40
10
49
19
39
55
30
17
34
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
11 0.37
13 0.37
14 0.1
15 0.71
16 -0.15
17 -0.15
18 -0.05
19 0.09
2 -0.08
20 -0.15
21 -0.15
22 0.05
23 0.33
24 0.63
25 0.18
26 0.05
27 0.18
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
4 -0.65
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
49 0.15
5 -0.57
50 0.5
51 0.15
52 0.15
53 0.15
6 -0.84
7 -0.73
8 -0.57
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
1 8 acceptor
3 4 5 24 anion
5 2 8 18 22 23 rings
6 14 16 17 19 20 21 rings
6 26 27 28 29 30 31 rings
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
036BBDF500000001

> <PUBCHEM_MMFF94_ENERGY>
85.567

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.88

> <PUBCHEM_SHAPE_FINGERPRINT>
10462674 369 17755617011057861106
10928967 22 18261680259485709338
11285246 1 18040444307930441107
11315621 136 18411984646534552604
117089 54 18057896744825586398
12202916 173 17613696537878529251
12712778 12 18190442888617281210
13402501 40 18193829569066828481
1361 87 18342181007808639686
14068700 686 18194395825971832376
14251757 5 18263092023905401438
14747282 140 16176497947062071054
14866123 147 18270123397282321841
14910302 57 18261100864282249245
15001296 14 18334289885744239747
15351339 4 18116986680986426994
15392192 29 17699863821607846204
17138139 8 18188777115980347466
17627616 140 17685495351610572835
17909252 39 18341902930536181528
19311894 1 18125441904012758665
19611394 137 18270670975806221562
19958102 18 18115291303429286277
20775530 9 18335424607793236071
21716022 299 14212462780339048841
22440779 20 17462325475287444193
23428019 142 18120375354484850838
23559900 14 18335138743270213383
23572383 38 18265886037728210307
24941158 1 17274524534271447266
325973 47 18340488859366928278
395649 100 18124886656039025646
404807 14 18342183267547661667
437795 96 18195241350249717386
4394409 98 17394705307919831612
44062 13 18267303140602224765
4435113 14 17915755180121153118
4461854 278 16968307496124123546
4573279 150 17828243010047840619
463206 1 18052260588038432698
474144 1 17316745591441256019
49967989 163 18052558581929661838
508706 21 18337963268235913791
5365585 94 18412266129489073085
54324442 115 18339086999021131039
613672 6 18191295194907021579
6376802 90 18192413209197029812
6695519 79 17484510497115158928
7970288 3 17983015544913609206

> <PUBCHEM_SHAPE_MULTIPOLES>
611.13
13.67
6.34
1.85
3.09
0.16
-0.46
-12.37
-4.52
-1.62
1.95
1.2
-0.39
4.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1303.507

> <PUBCHEM_SHAPE_VOLUME>
341.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$