49787118
  -OEChem-04262406043D

 29 30  0     0  0  0  0  0  0999 V2000
    5.7118   -1.4841   -0.8095 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.1416    0.3331   -1.2315 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -0.5087   -0.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581    1.1229   -0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    0.9996    1.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -1.9098    1.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    1.3496    1.3128 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1665    2.0240   -0.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    1.2778    0.1916 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4648   -0.2297    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.6875    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -0.2088   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170    0.3148   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461   -1.5194   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    0.4070    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.1679    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -0.9909    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.9750   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -0.6057    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -1.8921   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365    0.7761   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2503    0.8639    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    1.6948    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -2.2579   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565   -1.1605    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -2.9017   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    1.4084   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3040    1.9556    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7606    0.4570    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  2  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 22  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
49787118

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.09
11 -0.15
12 0.09
13 0.13
14 -0.15
15 -0.06
16 0.63
17 0.54
18 0.18
19 -0.14
2 -0.29
20 -0.15
21 -0.07
22 0.43
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.23
4 -0.15
5 -0.57
6 -0.57
7 -0.52
8 -0.52
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
6 10 11 13 14 18 20 rings
6 4 12 15 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
02F7B0EE00000001

> <PUBCHEM_MMFF94_ENERGY>
63.4412

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.681

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17676770954292424185
10835480 77 18410292548845738297
11287383 113 18261114084048706336
12236239 1 16630526220123380171
12516196 113 17275099522712282313
12616971 3 17774995765804505558
12730499 353 18408610240326219618
12916748 109 17894631431257710485
13533116 47 18059857220837800418
13668630 136 17131834235692208583
13760787 5 17704073984399799686
14341114 176 18334021591884912645
14528608 73 17632577166792848360
15183329 4 18337391544017039291
15375358 24 18408325492510433546
15475509 35 12247408839489652996
15961568 22 17531255014906121484
16079462 125 18261384555620105973
17834072 33 17632854239728780663
17844677 252 18339931419634527581
18222031 100 14692571022138673832
200 152 17703790271465689474
20612939 158 18272376356388536374
20645477 56 17967534566959199119
20645477 70 18131354064277943886
21150785 3 16343698872105913441
21267235 1 18059301959329389894
221357 26 18342174427687055189
23081809 10 17489590035256515595
23402539 116 17530960328203221099
23557571 272 17894918369226827662
23559900 14 18335424552143550354
239999 70 18409453566467364790
26918003 58 18412830166085362882
29717793 49 17203615843837427430
300161 21 18272646870039209771
3004659 81 18340769252338258890
335352 9 18272091578946440222
3545911 37 18260552199173392998
4073 2 18187652443642997082
4340502 62 18040434377924133786
5104073 3 18408326570504969098
5283173 99 18262800653223885505
542803 24 16773801385373199227

> <PUBCHEM_SHAPE_MULTIPOLES>
416.29
16.38
1.7
1.09
8.73
0.1
0.07
-3.31
-3.25
-2.29
0.04
0.56
0.01
1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.589

> <PUBCHEM_SHAPE_VOLUME>
235.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$