44201590
  -OEChem-04262400043D

 79 82  0     1  0  0  0  0  0999 V2000
   -8.5868   -1.8247   -0.7791 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    0.2315    0.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    2.1591   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    0.1624    1.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -0.4452   -1.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216    3.8402   -2.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    1.6084    1.5265 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218    1.0457    0.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    0.7603    0.9993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3284   -2.0844    0.2994 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5667   -0.7553    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529    1.1408    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -2.6975    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -2.9284   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    1.6329    0.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6257    1.5900    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    2.2842    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -1.2992    1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -2.0941    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649    0.7330    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -0.6856   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5378   -2.6338   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894    2.2825    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573    0.7204    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789    1.7222   -1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244   -0.6178    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -3.3603    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434   -1.6344   -1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9368    1.7915    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002    3.3720   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    3.2309   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7678   -3.0874    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4111   -1.3614   -1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1952    2.3897    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    3.9703   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589   -1.7677    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0239   -0.7114   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2734   -2.0879   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4060    3.4792    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4928   -3.0113    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577   -1.9547   -1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1922   -3.1047   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    1.0179    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321   -2.0272    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -0.9527   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -1.3166    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    2.2256    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    0.6619   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -2.6224   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   -3.7712    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499   -2.7846   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -3.9971   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    1.7413   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    2.2461    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    3.3341    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -1.0057    2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -2.3704    2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    1.1547    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414    0.7137    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593    1.5133    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137    1.3899   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893    1.4430   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0182   -4.1397    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -1.0620   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979    0.9518    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    3.7648   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467    3.5375   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    3.6148   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4393   -3.6521    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8050   -0.5826   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0103    2.0086    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227    4.8189   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171   -1.7106    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2532    0.1748   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3856    3.9452    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2866   -3.9066    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0054   -2.0272   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641    4.8015   -2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -4.0727   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 31  1  0  0  0  0
  6 78  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 58  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 43  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 44  1  0  0  0  0
 11 18  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 20  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 19  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 22  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 15 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 19  2  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 31  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 36  2  0  0  0  0
 26 37  1  0  0  0  0
 27 32  1  0  0  0  0
 27 63  1  0  0  0  0
 28 33  2  0  0  0  0
 28 64  1  0  0  0  0
 29 34  1  0  0  0  0
 29 65  1  0  0  0  0
 30 35  2  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 38  2  0  0  0  0
 32 69  1  0  0  0  0
 33 38  1  0  0  0  0
 33 70  1  0  0  0  0
 34 39  2  0  0  0  0
 34 71  1  0  0  0  0
 35 39  1  0  0  0  0
 35 72  1  0  0  0  0
 36 40  1  0  0  0  0
 36 73  1  0  0  0  0
 37 41  2  0  0  0  0
 37 74  1  0  0  0  0
 39 75  1  0  0  0  0
 40 42  2  0  0  0  0
 40 76  1  0  0  0  0
 41 42  1  0  0  0  0
 41 77  1  0  0  0  0
 42 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44201590

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
60
1 -0.19
10 0.06
11 0.14
12 0.06
13 0.14
14 0.14
15 0.42
16 0.57
17 0.3
18 -0.29
19 -0.29
2 -0.43
20 0.57
21 0.66
22 -0.14
23 -0.14
24 0.44
25 0.3
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 0.28
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.19
39 -0.15
4 -0.57
40 -0.15
41 -0.15
42 -0.15
5 -0.57
56 0.15
57 0.15
58 0.37
6 -0.68
63 0.15
64 0.15
65 0.15
66 0.15
69 0.15
7 -0.73
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
77 0.15
78 0.4
79 0.15
8 -0.66
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 donor
6 22 27 28 32 33 38 rings
6 23 29 30 34 35 39 rings
6 26 36 37 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02A2767600000001

> <PUBCHEM_MMFF94_ENERGY>
97.0138

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
13782708 43 17417806309423510918
13811026 1 18343578542711289454
15064986 266 18334585671483181384
15082195 135 18190181389955872660
15183329 4 17749104505292225162
15230672 131 18339919290731149986
15276724 80 18197500825201323329
15439362 3 17768533790387953545
16090146 7 17168147874916207291
21792965 169 18261685869145637710
21814621 53 17845923087906628306
23576562 1 18260827116005003813
249057 3 18336268934435434104
6086070 43 17846498128340745976

> <PUBCHEM_SHAPE_MULTIPOLES>
817.76
26.47
5.36
1.63
30.33
1.4
-0.04
-10.85
-9.81
-5.83
-1.39
0.99
0.1
-2.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1727.524

> <PUBCHEM_SHAPE_VOLUME>
455.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$