69036060
  -OEChem-05082417323D

 72 76  0     0  0  0  0  0  0999 V2000
   -9.2354    1.2909    2.7872 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    1.5480    1.7695 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -0.5994   -0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    1.6668    0.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -5.1186    0.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -6.2111   -0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -5.3445    1.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    4.9337    0.5237 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672    1.5969   -0.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    0.0208   -1.7743 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    0.7392   -1.4919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    1.6303   -0.1929 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    2.1559   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    2.5617    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937    3.3573   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    3.8212    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    4.5905   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    6.1423    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    6.5040    2.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    7.2890   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    0.2470   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251   -0.1735   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -1.4739   -0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -1.3149   -1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -2.7531   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    0.6913   -2.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -2.3752   -1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278   -3.8304   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -3.6425   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    0.9358   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -5.1640   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    0.5126   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462    0.9979   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788    0.8623    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -6.3728    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0177    0.2089   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -6.1177    2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2230    0.2720    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0593    0.9711    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979   -5.0556    2.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071    1.3769   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    1.7433    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    2.7515    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572    3.6016   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455    3.1061   -2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    3.6044    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    4.0402    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    5.3850   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052    4.4280   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    5.9770    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336    2.2226   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    7.5161    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    5.8476    2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    6.4912    2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581    8.2403    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818    7.1812   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518    7.3951   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -2.8915   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    0.0801   -3.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    1.6474   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -2.2344   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   -4.4846   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951   -0.0617   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -6.8854    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -6.9836    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9379   -0.2963   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -7.0695    2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755   -5.5590    3.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1598   -0.1753    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047   -4.4661    2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7222   -5.9803    3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -4.4699    3.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2 34  1  0  0  0  0
  2 39  1  0  0  0  0
  3 21  2  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 31  1  0  0  0  0
  5 35  1  0  0  0  0
  6 31  2  0  0  0  0
  7 37  1  0  0  0  0
  7 40  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  1  0  0  0  0
 11 22  2  0  0  0  0
 12 30  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 58  1  0  0  0  0
 26 30  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 29  2  0  0  0  0
 27 61  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 62  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 63  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 38  1  0  0  0  0
 36 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 39  2  0  0  0  0
 38 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
 40 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69036060

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
11
163
95
65
23
87
155
96
66
125
159
99
20
180
64
167
24
120
68
51
94
97
157
178
131
160
52
148
164
146
135
13
152
173
170
113
53
60
15
42
175
21
168
33
78
179
26
110
153
43
177
19
172
83
103
154
117
174
171
126
27
129
31
98
89
149
71
45
123
56
81
162
145
142
75
132
70
63
41
169
85
35
140
84
101
181
158
38
115
150
165
49
109
57
62
107
82
28
102
22
55
93
77
106
58
144
127
161
156
112
147
74
182
122
138
86
166
134
121
34
17
12
139
114
50
105
116
72
91
29
67
39
69
124
111
61
118
16
47
14
119
32
151
59
176
136
7
46
90
130
37
100
80
48
104
18
88
143
6
108
79
54
8
40
44
10
92
133
73
30
36
4
3
128
137
141
2
76
25
1
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.12
10 0.31
11 -0.71
12 -0.41
13 0.3
16 0.27
17 0.27
18 0.27
2 -0.08
21 0.72
22 0.2
24 -0.15
25 -0.15
26 0.44
27 -0.15
28 0.09
29 -0.15
3 -0.57
30 0.11
31 0.63
32 -0.15
33 0.14
34 0.04
35 0.28
36 -0.15
37 0.28
38 -0.15
39 0.16
4 -0.02
40 0.28
5 -0.43
51 0.37
58 0.15
6 -0.57
61 0.15
62 0.15
63 0.15
66 0.15
69 0.15
7 -0.56
8 -0.81
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 11 acceptor
1 12 acceptor
1 3 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 9 donor
3 18 19 20 hydrophobe
5 10 11 22 23 24 rings
5 2 34 36 38 39 rings
5 4 12 30 32 33 rings
6 23 24 25 27 28 29 rings
6 8 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
2

> <PUBCHEM_CONFORMER_ID>
041D681C0000000B

> <PUBCHEM_MMFF94_ENERGY>
60.7403

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.065

> <PUBCHEM_SHAPE_FINGERPRINT>
12173638 129 16548882275797258768
12758862 65 17898022226550640667
13008946 282 18340200774862485961
14400156 188 18263937535452151530
14565420 104 18342183280263154477
14849402 71 18342745082980234180
14910700 183 18409733993118562557
15357212 105 17976830010181728348
16096371 109 18409162216991581937
16114785 44 17906173206514576763
18393751 57 18265051513215251621
19319366 153 18272086110951821413
21987483 16 18335143137908662747
3178227 256 18338522941355686678
6697151 62 17904180552812121797

> <PUBCHEM_SHAPE_MULTIPOLES>
774.65
17.89
13.01
2.39
50.3
6.37
1.2
-18.67
13.93
-32.68
8.38
0.36
1.03
-4.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1639.178

> <PUBCHEM_SHAPE_VOLUME>
438.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$