70384031
  -OEChem-04262402193D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.9410    1.4300   -0.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590    0.1830    2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    0.0623   -2.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613    2.1770    1.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    0.4491    0.6444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8210   -0.7769   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    1.8103   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    1.2567   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    0.8666   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975   -2.0417    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -0.6428   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    3.1439   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220    0.2458   -1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    2.5905   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -0.5055   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    1.0456    1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    3.5340   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -3.1725   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993   -1.7734   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -3.0382   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -1.4375   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -0.2928    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910   -2.1570    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373   -1.0122    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069   -1.9443    1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410    0.1739    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -0.1725   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136   -2.1603    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709    0.3318   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    3.8832   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672    2.9047   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    4.5724   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -4.1573    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   -1.6690   -2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.9185   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -1.6219   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    0.4222    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460   -2.8828    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165   -0.8471    3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406   -2.5044    2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0606    0.5769    3.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 16  1  0  0  0  0
  2 41  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 28  1  0  0  0  0
 11 19  2  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70384031

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.4
14 -0.15
15 0.09
16 0.66
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.5
5 0.48
6 -0.14
7 0.08
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 4 16 anion
6 15 21 22 23 24 25 rings
6 6 10 11 18 19 20 rings
6 7 8 9 12 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0431F99F00000001

> <PUBCHEM_MMFF94_ENERGY>
84.7824

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.663

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18334301950492464570
11370993 144 17130422394348550366
11552529 35 17988916773758505802
12363563 72 18409725179565862574
12553582 1 18335432235481021966
12596599 1 18272660046977638483
12633257 1 18339935839340056469
12788726 201 18046368365450240252
13004483 165 17987801964042420335
14114206 34 17313099696888001120
14178342 30 18059862722801533791
14787075 74 18115031913554537724
14844126 61 17973433318025185240
15099037 8 18270686505695683221
15163728 17 10303524095940295784
15537594 2 18042426697689161190
17974551 9 16053537585878900878
19032999 76 18263901320624930962
20621476 51 18411973646295327246
20626108 58 18342171210930201470
21033648 29 16559037069022613230
21315764 21 16878211035005771999
21703447 108 17913483825221304265
22907989 373 11819548316319646379
235170 7 14635165558907842610
23559900 14 18266163106005223845
23598288 3 18042692693245404796
312425 83 16660913491235876015
339767 52 18263909064366718774
3459 110 15554153861266076335
345986 75 17699581530682561283
4017518 198 16894240527771094990
46194498 28 14346664694416689366
463206 1 18187639202264182683
56633871 153 18268435637589526363
602551 16 18270116804222497194

> <PUBCHEM_SHAPE_MULTIPOLES>
491.01
10.35
3.97
2.03
3.93
1.19
0.7
-9.46
1.54
-1.02
-0.38
-0.44
-0.26
-3.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1071.78

> <PUBCHEM_SHAPE_VOLUME>
264.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$