46237554
  -OEChem-06302402213D

 46 47  0     0  0  0  0  0  0999 V2000
   -1.3056   -2.1242   -1.8145 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802   -1.4374   -2.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -2.4186    1.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    0.7750    1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    2.9679   -0.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -2.6582    0.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -1.9498   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -2.9372   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -1.2446   -1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946   -1.7394    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -0.3292   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -0.8237    1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -0.1185    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   -0.3510   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231   -1.7439   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    0.6525   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -0.0183    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626    1.9885   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    1.3176    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    2.3210    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -0.6738   -3.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -2.1403    3.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403    1.4613    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    2.6278   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    3.8129   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    4.7838    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -3.6624   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -3.5371   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718    0.2196   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -0.6113    2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584    0.4002   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645   -0.7861    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    1.5768    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835    3.3599    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    0.4003   -3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -0.9241   -2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.9551   -4.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -2.4223    3.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -1.1001    3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -2.7677    3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216    2.1319    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    2.0930   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    0.7715    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    2.2050   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    1.8964    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    5.6446    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  3  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46237554

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.37
10 0.08
11 -0.15
12 -0.15
13 0.08
14 0.09
15 0.62
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
23 0.28
24 0.48
25 -0.2
26 -0.18
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.36
46 0.18
5 -0.36
6 -0.57
7 -0.14
8 0.37
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 14 16 17 18 19 20 rings
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
02C1877200000001

> <PUBCHEM_MMFF94_ENERGY>
103.0647

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17418094373006855715
10498660 4 18340485543936135829
11221954 11 18049447246704289320
12156800 1 16166161966514288141
12539773 59 13731374006004391320
12553582 1 18337961078124235605
128993 33 17842270363960156103
13140716 1 18264207092384544233
14787075 74 17535454143568635035
20764821 26 15531943305652877417
23114952 82 17632304445260538070
23419403 2 17255175422618160138
23558518 356 17902795494172897621
23559900 14 17401204474756126175
3524813 1 17846216588327894271
3797600 57 17170996666577835267
392239 28 17897167046963675651
6287921 2 17987809655490142205
7097593 13 16887783113250356187
9925002 15 16548024644147892142

> <PUBCHEM_SHAPE_MULTIPOLES>
509.57
6.43
4.91
2.28
1.83
5.27
-0.25
2.32
-0.27
-0.25
0.03
-1.97
-2.2
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1058.198

> <PUBCHEM_SHAPE_VOLUME>
293

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
