56593099
  -OEChem-04252405463D

 52 56  0     0  0  0  0  0  0999 V2000
   -7.9376    2.4775    1.7747 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.8214    0.2248    0.4168 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -2.7041   -1.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -0.1575   -0.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -1.3125   -0.3269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -0.7430   -0.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6069    1.7532   -0.2622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -1.1458   -0.3626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    0.5959   -0.4122 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -1.0551   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541    0.5207    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477   -2.0292   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -0.4972    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442    0.4602   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -0.1375    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -1.6843   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    1.6965   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944    0.5534    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003    2.2958   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846   -1.3884    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6084   -0.0409    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147   -1.9594    1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690    3.6260   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5279   -1.2846    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059    0.0162   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907    1.0711   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311    0.0798   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032    1.1125    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1437   -0.8914   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2877    1.1741    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5282   -0.8299   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1003    0.2029    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -0.4499   -2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -1.6297   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    1.0376    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369    1.2705   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -2.6061   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071   -2.7411   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -1.1918    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -0.0161    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058    2.1786   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -1.9387    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5705    0.4675    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481   -2.9257    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276    4.3714   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047    3.9733   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106    3.5631   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4147   -1.7226    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    2.1381   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786    1.8708    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7268   -1.7035   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1467   -1.5942   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 25  2  0  0  0  0
  9 26  2  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 13  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
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593099

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.18
10 0.37
11 0.37
12 0.3
13 0.3
14 0.1
16 0.64
17 -0.15
18 0.31
19 0.17
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 0.14
24 -0.15
25 0.23
26 0.14
27 0.05
28 -0.15
29 -0.15
3 -0.57
30 0.18
31 -0.15
32 0.18
4 -0.84
41 0.15
42 0.15
43 0.15
44 0.15
48 0.15
49 0.15
5 -0.66
50 0.15
51 0.15
52 0.15
6 0.83
7 -0.62
8 -0.71
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 cation
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 6 8 9 25 26 rings
6 15 18 20 21 22 24 rings
6 27 28 29 30 31 32 rings
6 4 5 10 11 12 13 rings
6 7 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
035F8ACB00000003

> <PUBCHEM_MMFF94_ENERGY>
109.9443

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.838

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335424573713124427
10299344 5 18410854365349455369
11456790 92 18411981355761487824
11475781 23 16702024175416610662
11607047 74 11819287655461768446
11638347 137 17385724682023325195
11719270 70 18060137626747761758
12107183 9 18336255774750617210
13248334 5 17983866579820386183
14040222 383 18202280343041039107
14118638 360 13326581743618406962
14251764 18 18412259540824734955
14294032 229 17917137343424872093
14849402 71 18338240487396146229
15131766 46 17899138497098347804
15183329 4 17489312992380307481
15247644 1 15864077581793524219
15301273 46 15213013838908578198
15419008 145 18262792956916914824
15510794 2 13901904536210615973
1577012 14 18411134783579471718
15840311 113 18260831518725413316
16989713 51 16915932058895334255
18608769 82 18060133254781608371
19302320 297 18408892840611008460
19611394 137 18116444820318844179
20157964 124 18260266361269356792
20554085 129 17132108035800205254
20812841 46 18040432183511953616
21150785 3 11743835863551994619
21591340 7 18342733023129070911
21781055 127 17775017747863818610
22149856 69 17631748079507435587
22224240 67 17240201054043895563
24771293 8 18272093782222471237
24893992 56 17988638632288242827
2747138 104 15502094150649695445
335507 130 17775564282758326487
3711267 37 17418104213272765025
397830 11 16806178794270438865
4073 2 17677335055929934690
4093350 32 16630527285191387542
4197921 191 18333453145138659428
445580 126 18272650125814343671
5758199 1 18202004318177028891
5937810 71 15267071294788601827
68570916 9 18261957469734305655

> <PUBCHEM_SHAPE_MULTIPOLES>
626.53
29.85
2.58
1.32
34.28
1.39
-0.23
8.97
-10.17
-3.45
0.68
-0.83
0.02
-4.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1365.051

> <PUBCHEM_SHAPE_VOLUME>
343.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$