57403073
  -OEChem-04242419373D

 53 56  0     1  0  0  0  0  0999 V2000
    7.7257   -1.9340   -1.0546 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6152    0.5233   -0.0335 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    4.0273    1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -2.9309    1.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -4.5720    1.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    1.0222   -0.6652 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7614    2.2488    0.2791 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923    1.4733    0.7376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    2.8842    0.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2992    3.6793   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688    1.8535    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165    2.7556   -2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    1.7388   -1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -0.2526   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    2.8860    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -1.1825    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -0.5934   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    2.1073    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065   -2.4532    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703   -1.8640   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105   -2.7939   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    2.4394    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -3.4229    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    0.4203    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717    3.7180    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -0.7918   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -0.7783   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -1.9765   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -1.9495   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -3.1476   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.1342   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    3.5874    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    4.3516   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    4.3101   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    1.2507    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091    2.3701    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653    3.3499   -3.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    2.2256   -2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    1.0458   -2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5941    2.2513   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858    1.3198   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -0.9005    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6746    0.1106   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097   -2.1283   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515   -3.7782    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    3.8917    2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    3.7158    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    4.5554    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391    0.1416   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -2.0619   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -3.5924    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -4.0719   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058   -4.0547   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4 23  1  0  0  0  0
  4 51  1  0  0  0  0
  5 23  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 24  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 23  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
 24 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  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57403073

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <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 0.63
24 0.33
25 0.18
26 0.05
27 -0.15
28 -0.15
29 0.18
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 0.15
51 0.5
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 23 anion
5 2 8 18 22 24 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>
036BE6C100000001

> <PUBCHEM_MMFF94_ENERGY>
85.0962

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.88

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17914907426897327761
10462674 369 17828236438273388854
10838868 158 17913229580469307998
11227688 84 18272643593327979108
11285246 1 17967540094233950065
11315621 136 18411136927296004180
117089 54 18342462551352372054
12107183 9 18059307452872494225
12202916 173 17469017304701143947
12645989 146 18272088343897654295
13402501 40 18192702569753723201
1361 87 18411133610831860454
13690498 29 18261395485958764957
14251757 5 18334580092247213411
14279260 333 18051125892366765526
14659021 117 18337390435625599624
14866123 147 18341899529249501073
14910302 57 18334002900493455789
14931854 50 18260820458905421479
14950920 106 17417815062698320081
15351339 4 18116705223258150835
15361156 5 18411420622179710269
15510800 12 18341035376684953524
15927050 60 18050556358533765469
16993438 75 18268994185095993966
17627616 140 17828199892048378067
17909252 39 18341618148366107232
19246450 95 9294451509055016740
19311894 1 18052820251978031771
19315958 150 18340767169685724801
19611394 137 18341603786591815626
20721686 56 18341889749012940294
20775530 9 18335419071379937833
21033650 10 17386283190553781533
21196832 93 18410581678403496166
22393880 68 18261662675889845620
23379529 103 18336548321335073009
23428019 142 18191018993728371654
23466295 7 18335712649896372217
23559900 14 18263078967320437549
23572383 38 18192421081786680539
25025965 108 17270293407412572622
395649 100 18267590096912195214
404807 14 18413393142478773699
4073 2 18341328899588742208
437795 96 18194677300927093282
4394409 98 16890018419798468591
4435113 14 17915190018286078070
463206 1 18197223533933903920
474144 1 17317307420497825355
484989 97 18343308046936914902
49967989 163 18265071149922053014
508706 21 18260825990707169335
5365585 94 18410573989757667777
54324442 115 18410296891053003795
613672 6 18118388777955656691
6376802 90 18192129539439296308
6431902 208 18201151045308039758

> <PUBCHEM_SHAPE_MULTIPOLES>
611.13
15.5
6.37
1.55
15.68
0.28
-0.14
-15.36
-5.47
-2.35
2.11
-1.02
0.23
4.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1303.422

> <PUBCHEM_SHAPE_VOLUME>
341.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$