69037600
  -OEChem-04232405573D

 71 76  0     0  0  0  0  0  0999 V2000
   -8.5001    3.0662    3.2688 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2791    1.3813    1.1504 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    0.7695   -1.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591    0.6731    0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -5.5960    0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8179   -0.1711   -1.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329    2.5934    0.4454 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196    1.8359   -0.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233   -4.1234    1.7907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.5209   -2.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443    0.4680   -2.4826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0266   -0.7644   -1.9910 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    2.3112    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.2993    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128    3.6681    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    1.2587    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986    3.5483   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755    2.5293   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937    1.9893    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    1.6570   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421   -3.8153    3.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -4.9177    2.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210   -2.9152    2.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    1.0561   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -4.4906    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -3.4845   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652   -1.3188   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.0212   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -1.6219   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -2.2628   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -3.7631   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   -2.8335   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -0.3414   -3.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    0.0051   -2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847    1.0881   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    0.9312   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493    1.7506    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992    2.8844    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448    3.4577    2.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2091    2.7401    2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    2.4307    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240    1.5723    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    0.2961    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    4.3623    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    4.1066    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379    0.8319   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146    0.5534    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.5428   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3433    3.2799   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0755    3.5383   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    2.0456   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8524    2.0494    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9897    2.5810    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    0.9421    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4621    1.7813   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222    1.9361   -2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429    0.5848   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -3.4616    4.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -4.0611    4.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957   -5.0211    2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   -5.8932    2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467   -2.4227    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243   -2.2023    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -2.0506   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898   -4.7156   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651   -3.0546   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -1.2633   -3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    0.4587   -3.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.8625   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    3.2992    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8052    4.3519    2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 37  1  0  0  0  0
  2 40  1  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  2  0  0  0  0
  5 25  2  0  0  0  0
  6 12  1  0  0  0  0
  6 36  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 51  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 33  1  0  0  0  0
 11 28  2  0  0  0  0
 12 34  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
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  2  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 34  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 69  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 70  1  0  0  0  0
 39 40  2  0  0  0  0
 39 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69037600

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
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
22 0.22
23 0.22
24 0.78
25 0.54
26 0.09
28 0.35
29 -0.15
3 -0.21
30 -0.15
31 -0.15
32 -0.15
33 0.44
34 0.11
35 -0.15
36 0.14
37 0.04
38 -0.15
39 -0.15
4 -0.57
40 0.16
5 -0.57
51 0.37
6 -0.02
64 0.15
65 0.15
66 0.15
69 0.15
7 -0.81
70 0.15
71 0.15
8 -0.73
9 -0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 12 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 8 donor
3 18 19 20 hydrophobe
4 9 21 22 23 rings
5 10 11 27 28 29 rings
5 2 37 38 39 40 rings
5 6 12 34 35 36 rings
6 26 27 29 30 31 32 rings
6 7 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>
041D6E2000000001

> <PUBCHEM_MMFF94_ENERGY>
72.3777

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.99

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 18264477391318416757
10674148 151 18201150040998309800
10985338 8 17202486589540476141
11497681 19 12107786328675660788
1200032 147 17560531612207887801
12047536 79 17898286109799910861
12988421 55 18410282636530705205
13726171 33 17346048792693763273
14017579 3 18051977214808464536
14395042 70 18269282252799473131
14444916 359 18260260863817077230
14705955 166 17836920466480531817
14856354 85 15647601376486644708
15347590 135 18339087120392662195
16989713 51 7925094563066235376
19304152 47 18409735045787035205
20642791 268 17912905220228348175
21772528 278 18261114127072713160
21796203 349 17973994055780915874
23523788 1 16443355234687815129
4112364 45 18128540354494257481
44426695 248 17677349323436778771
508180 173 16988280997048206816
563151 40 18115579487161061810
6698420 124 18339078311066565200
6703917 75 18265621050909305924
9896288 288 18266180715545931675

> <PUBCHEM_SHAPE_MULTIPOLES>
775.54
21.38
7.23
3.33
0.85
8.88
1.43
-38.36
10.01
-5.05
5.94
3.7
2.25
-7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1661.222

> <PUBCHEM_SHAPE_VOLUME>
434.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$