45505027
  -OEChem-05042401023D

 42 44  0     0  0  0  0  0  0999 V2000
   -6.6812    2.0311   -1.6114 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -2.2006    0.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524   -0.7978   -0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792   -1.0785    0.6570 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   -0.5504    0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    2.0408    0.4061 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -2.1009    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    0.1532    1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -1.8356   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191    0.6515    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -1.1906    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -3.3908    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -2.8600   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    1.4568   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8270    0.3125    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -4.4154   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -4.1500   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    1.9231   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8951    0.7788    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -0.1187   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6553    1.5842   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953    1.3266   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0441    1.8637   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    3.2211   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    3.9890    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    3.3569    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    0.0228    2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943    0.9208    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -0.1591    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -3.6830    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -2.7459   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    0.1656    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648    1.7259   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0273   -0.3157    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953   -5.4205   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -4.9492   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    2.5495   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9134    0.5147    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659    1.2672   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    3.6800   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057    5.0488    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198    3.9112    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 32  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45505027

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.19
10 -0.14
11 0.57
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.54
21 0.19
22 0.4
23 -0.15
24 -0.15
25 -0.15
26 0.16
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
5 -0.55
6 -0.62
7 0.12
8 0.2
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
6 10 14 15 18 19 21 rings
6 6 22 23 24 25 26 rings
6 7 9 12 13 16 17 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>
4

> <PUBCHEM_CONFORMER_ID>
02B65A0300000002

> <PUBCHEM_MMFF94_ENERGY>
78.6223

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17835529215437886254
10937287 8 18340770459044727498
11211813 74 18116704116465071445
12107183 9 18337945801637168448
12769317 202 18413669097641215816
13402501 40 18260267425641239261
1361 2 18410848902278038813
13944108 23 18119814612345820292
14468879 13 18187935018383965289
14848178 96 18413673525768575624
15082195 135 18343008991857747607
15276724 80 18269557299049833415
16120349 189 18262235654882118932
16988056 13 18193840336623504558
18681886 176 18053096220754980203
21033648 29 17748835094466977825
21388113 180 18408604777133113317
21968339 14 18269542875752347128
23522609 53 17631744764658281849
23559900 14 18267024964245066387
24771293 8 17914616052126969074
2838139 119 18335133202451164863
328310 1195 18189892007516348893
376196 1 18408042935313072130
3882209 13 17615109002530287146
4371632 12 16269380806583624496
5312510 48 18338798901747746561
6327066 14 18336546135313030372
6371009 1 18341888555033008080
6608658 132 16679234915989271484
9777508 108 17980756361908717024

> <PUBCHEM_SHAPE_MULTIPOLES>
501.11
13.67
5.88
1.1
12.43
3.53
-0.03
-16.7
-3.07
-7.24
-0.84
1.4
-0.22
2.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1087.428

> <PUBCHEM_SHAPE_VOLUME>
271.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$