70689584
  -OEChem-04262423423D

 47 48  0     0  0  0  0  0  0999 V2000
   -1.4042   -1.5650   -0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119    2.2731    0.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294    0.9111   -0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281    1.1178   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734    0.0976    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    1.1069   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337    0.1291   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    2.1174   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2695   -0.9143    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    2.1739   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7457   -0.9087    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    0.6964   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5754   -1.9616    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6862   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624   -0.9767   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    1.6339    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078    0.0192    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    1.3786    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620   -2.2661   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505   -0.2694    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4010   -2.5517   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435   -1.5553    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606    0.8935   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495    2.1213   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.3090    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -0.9074    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    0.0956   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.3251    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -0.0616   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528    1.1274   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    1.8851   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    3.1173   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512   -1.9114    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1940   -0.7362    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    2.9691   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.4388    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8272   -1.0730   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1738    0.0799    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    0.1356   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480   -1.8073    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1994   -2.9671    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6190   -1.9112    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    2.6504    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -3.0610   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4259    0.4915    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7869   -3.5525   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2853   -1.7802    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70689584

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
177
152
30
163
45
173
130
139
108
75
150
156
33
132
100
94
170
23
83
19
121
159
157
2
79
115
95
60
44
164
76
61
144
4
93
25
77
87
149
92
160
6
145
166
120
32
42
97
88
109
114
184
148
71
8
172
69
133
126
34
181
35
127
81
174
51
185
89
38
67
24
85
52
66
40
55
62
117
74
22
151
112
176
125
141
82
21
72
49
86
104
122
137
123
29
138
50
146
90
39
119
158
28
136
47
110
154
98
116
131
107
161
26
103
70
84
41
135
106
64
16
99
101
102
20
12
15
53
118
140
36
63
65
143
54
113
73
46
96
59
142
183
3
9
91
11
168
10
68
124
31
58
178
169
56
13
147
37
129
167
5
128
155
134
18
80
182
78
171
14
17
57
162
175
43
27
7
153
180
111
105
179
165

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.37
12 0.11
14 0.47
15 0.09
16 -0.14
17 0.09
18 0.47
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
3 -0.87
39 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
6 12 14 15 16 17 18 rings
6 15 17 19 20 21 22 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>
3

> <PUBCHEM_CONFORMER_ID>
0436A33000000001

> <PUBCHEM_MMFF94_ENERGY>
36.2472

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.542

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17418092152962067320
10299344 5 18334298665458894924
10319926 262 18131063844505245128
11315181 36 18410857676421483561
11524674 6 17132114654101657454
12107183 9 18338806606602811577
12236239 1 18261115226921905565
12895837 130 9439399142521106080
13533116 47 18265053724479830556
13668630 136 17240765120361499616
14251764 18 18410013260940590276
14420673 8 18410294726510026426
14556957 393 15575007109411188102
1768 4 9583523156855385311
17780758 139 18273213071557518672
21033648 29 15554183496772780785
21267235 1 18334861644554018632
21365058 113 16370729274368413220
21792961 116 18335698374380011695
23402539 116 18130229389095884253
23522609 53 18045252447142950364
23559900 14 18197211671524876417
3004659 81 17894345610164434452
3383291 50 18336547204834208186
351380 3 18186799180397741040
397830 11 18059562634207033656
4409770 3 18189610545573428725
54039377 194 18260551109317407686
559249 180 18409730660181593301
59682541 35 18131624587963327186
6138700 20 18334012804434721978
999808 66 17822583784063224042

> <PUBCHEM_SHAPE_MULTIPOLES>
436.03
24.66
2.68
0.84
62.91
0.16
-0.02
18.34
-6.09
-1.85
0.04
-0.03
-0.04
-1.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.957

> <PUBCHEM_SHAPE_VOLUME>
250.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$