44201905
  -OEChem-04192409263D

 66 68  0     1  0  0  0  0  0999 V2000
   -7.3447   -1.3689    0.3726 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    0.3020   -0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    1.9011    0.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -0.5961    1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9205   -0.1476   -1.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543   -1.2920    2.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    1.5729   -1.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8623    0.5623    0.6346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -2.0491   -0.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3181    0.5283   -0.5920 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2677   -2.7324   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -0.9683   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -2.9134    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    1.6597   -0.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4924    0.7530    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    2.3245   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    1.4107   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -0.7138    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -2.0825   -1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -1.3633   -1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -2.5013    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358    2.4007   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128    0.3332   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531   -1.5356    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390   -3.0849   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    3.4368    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    2.0475   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940   -1.1535    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5799   -2.7028   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2377    0.2536    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.1196    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756    2.7303   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0573   -1.7372    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    3.7664    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6020   -1.1602    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   -1.8792   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151    0.8467   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -3.7767   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -2.7724    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -1.2064    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -1.5899   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -2.8858    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -3.9680    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    1.6593    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    0.2117    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    1.8192    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644    2.3948   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    3.3364   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423   -2.2511   -2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -1.0178   -2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    1.1763   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -1.0745    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788   -3.8365   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    3.7224    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338    1.2525   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666    0.9555    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8517    0.9800    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.3870   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658   -0.4010    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522   -3.1562   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925    4.9267    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3724    2.4568   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139    4.2983    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6423   -1.3764    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9522   -1.8951    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7001   -2.2047    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 23  2  0  0  0  0
  6 35  1  0  0  0  0
  6 66  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 51  1  0  0  0  0
  8 23  1  0  0  0  0
  8 30  1  0  0  0  0
  8 56  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 37  1  0  0  0  0
 11 19  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 20  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 21  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 14 44  1  0  0  0  0
 15 23  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 19 20  2  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 52  1  0  0  0  0
 25 29  2  0  0  0  0
 25 53  1  0  0  0  0
 26 31  1  0  0  0  0
 26 54  1  0  0  0  0
 27 32  2  0  0  0  0
 27 55  1  0  0  0  0
 28 33  2  0  0  0  0
 28 59  1  0  0  0  0
 29 33  1  0  0  0  0
 29 60  1  0  0  0  0
 30 35  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 34  2  0  0  0  0
 31 61  1  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44201905

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
178
95
126
132
157
79
100
167
81
42
144
67
134
161
85
147
62
128
135
184
11
36
20
123
86
131
111
113
45
13
56
77
89
57
37
74
22
104
120
171
165
46
70
60
180
175
73
69
29
21
138
121
149
163
145
52
193
14
139
142
17
38
78
153
169
127
18
16
133
107
49
158
124
90
34
93
186
54
156
35
108
159
32
187
192
6
116
188
87
59
114
15
137
140
41
103
40
162
9
28
27
179
119
91
105
47
39
122
182
115
96
71
176
61
97
189
99
109
55
110
7
190
168
19
125
51
191
166
102
33
194
88
143
94
5
8
118
181
172
83
151
66
148
30
63
75
170
44
92
65
183
129
4
174
31
12
101
155
43
130
58
136
3
173
154
2
48
152
150
84
23
72
117
177
68
160
146
185
82
164
10
141
50
25
64
106
98
53
80
24
112
26
76

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.19
10 0.06
11 0.14
12 0.14
13 0.14
14 0.42
15 0.06
16 0.3
17 0.57
18 0.66
19 -0.29
2 -0.43
20 -0.29
21 -0.14
22 -0.14
23 0.57
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.3
31 -0.15
32 -0.15
33 0.19
34 -0.15
35 0.28
4 -0.57
49 0.15
5 -0.57
50 0.15
51 0.37
52 0.15
53 0.15
54 0.15
55 0.15
56 0.37
59 0.15
6 -0.68
60 0.15
61 0.15
62 0.15
63 0.15
66 0.4
7 -0.73
8 -0.73
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 donor
1 8 donor
6 21 24 25 28 29 33 rings
6 22 26 27 31 32 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
02A277B100000001

> <PUBCHEM_MMFF94_ENERGY>
67.8378

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18130798811091105334
1100329 8 17760653568886883999
11135609 187 18119805804143453765
12107698 1 18335421322196067072
12498461 61 18262230033466143962
12788726 201 18191886701976863285
12838863 1 18339356491766761359
12977781 61 17773335459911769639
13811026 1 18339641149013103470
14028597 1 17894344488851092187
14068700 675 18264209278158771365
14725015 67 18337951307131204579
14747282 305 17241598417527799138
15021287 119 16805332080223192620
15276724 80 18192432085430154740
15781502 593 18340759374029919656
16090146 7 16732991954599113674
18608769 82 18343021103322273565
20642791 13 18410865343148733527
20775438 99 17983566417513862559
21033648 144 18190454952869101517
22182313 1 18130245773684111774
4073 2 18341897338404664908
5080951 261 18262498339534782060
653340 110 18341058432570558161
7226269 152 18187930642081867391

> <PUBCHEM_SHAPE_MULTIPOLES>
673.7
19.03
4.81
1.4
39.47
2.57
0
-4.93
7.11
-10.03
0.08
0.89
-0.35
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1408.608

> <PUBCHEM_SHAPE_VOLUME>
378

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$