44201965
  -OEChem-04192418193D

 66 68  0     1  0  0  0  0  0999 V2000
   -5.1920    6.1376   -0.3927 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643   -1.3293    0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934   -0.6297   -1.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -1.2149    2.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790    0.1810    1.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1871    2.4581   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508   -2.2233    0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    0.1700   -0.7174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    0.7936    0.8622 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0466   -0.3090    0.2701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6138    1.4790    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    1.0790    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531    1.0127   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -2.7237    0.3981 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2649   -0.1790   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -3.0362   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -1.0557   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -0.6921    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    1.2375    1.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    1.0262    1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776    2.3811   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803   -3.6016   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391    0.0747    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251    2.5804    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    3.4506   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -3.1803   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -4.8318    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3046    3.8492    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    4.7194   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9771    0.4114   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439   -3.9893   -1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -5.6409    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    4.9187   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -5.2195   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862    1.8958   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    1.2260    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   -0.8844    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    2.5629    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.1504   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561    1.5873   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771    1.7206    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    0.2627   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    0.8601   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678   -2.8813    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.6283   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -1.1076   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -4.0843   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -2.8446   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    1.2210    2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.8412    2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -2.5171    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2547    1.7557    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    3.3089   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261   -2.2325   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -5.1712    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    0.0778   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6469   -0.0856   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -0.0471    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2755    4.0051    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696    5.5520   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766   -3.6626   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -6.5991    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944   -5.8498   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3035    2.0553    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5822    2.4174    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    3.4044   -1.4015 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>
44201965

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <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>
02A277ED00000001

> <PUBCHEM_MMFF94_ENERGY>
69.5629

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18339630205683983047
10369192 42 18190183395331235661
11297750 10 17985821772869203176
11991303 11 18338515244657961686
12293681 160 17773026462864039521
12895837 130 18187376441166985708
13690498 29 18198904897703165534
13757389 114 18409449176409661573
140371 6 17185870035756495195
14068700 675 18118680161037428014
14114211 80 18196938764522696025
14294032 229 18411985750077124299
14415360 78 18201162061419996577
14512766 119 18342469145034694996
14556957 393 18118974821805973646
15198563 99 18267859665616751207
15324884 4 17832182383567803763
15336146 87 18196653128482109676
15400415 2 18123462787294372193
15439362 3 18124033430071758486
15484559 13 17770207263853419567
15664445 248 17185884329154487013
15927050 60 18339638923793360551
17899979 129 17836086671869348417
18365409 1 18410011031330682037
19319366 153 17838602371895798637
21641784 216 17978245068465088748
21927370 108 18048610505603435171
24180151 248 17836924877892752896
24771750 20 17905324031777727277
38695281 34 18123182408129440113
4058900 60 18054511300835398201
508706 21 18271230716205606410
5219985 13 18192431870586383125
5265222 85 18410857655321258552
6677587 24 17031025362087149093
6700243 42 17910715186111675620
6703917 75 18341619153526468489

> <PUBCHEM_SHAPE_MULTIPOLES>
673.7
16.22
8.89
1.42
46.17
0.92
-0.35
-14.2
5.19
-23.95
2.69
0.1
0
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1408.771

> <PUBCHEM_SHAPE_VOLUME>
378.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$