66557867
  -OEChem-04242409053D

 66 70  0     0  0  0  0  0  0999 V2000
   -6.3678    0.2488   -3.1076 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9673   -0.5814   -1.8909 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1499   -1.7247   -2.2348 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    1.2311   -0.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -4.5884    0.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671    1.7324    0.6842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009    1.1039    1.8679 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    3.3241   -0.8042 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -0.4395   -0.9345 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113   -2.6606   -0.3139 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    0.9980   -1.4791 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323   -1.2801   -0.8420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    1.5639    1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    1.5403    3.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    1.2502    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    1.4188    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    1.3714    3.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    1.2267    3.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    2.3121   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    1.8187   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    1.6935    3.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    0.9009    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    1.1004    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    0.7316   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    2.4013   -2.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347    0.3319   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139    0.1411   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009    1.2792    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    3.4449   -3.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8366    0.5194    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800    1.0887    1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598    3.8655   -2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6095   -0.4662   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005   -1.3989   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -3.1485   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -4.4960   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -2.2847    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4239   -0.0544   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -4.1162    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359   -4.9800   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -2.7687    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -3.6505    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    1.4197    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    1.5197    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    1.3498    5.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    1.0960    4.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204    1.7436    4.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    2.6194    3.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    0.8396    3.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    0.9402    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092    2.0543   -3.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    0.0280   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207    1.7624    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    3.9136   -4.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9133    0.3816    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9220    1.3917    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    4.6754   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366   -3.3714   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -5.1793   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -1.2424    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    0.1012   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -6.0306   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -2.0458    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -4.1960    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -2.8648    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -3.2411    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  1  0  0  0  0
  4 23  2  0  0  0  0
  5 39  1  0  0  0  0
  5 42  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 44  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  7 50  1  0  0  0  0
  8 19  1  0  0  0  0
  8 32  2  0  0  0  0
  9 24  2  0  0  0  0
  9 34  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 58  1  0  0  0  0
 11 24  1  0  0  0  0
 11 38  2  0  0  0  0
 12 34  2  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 22 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  2  0  0  0  0
 27 33  1  0  0  0  0
 28 31  2  0  0  0  0
 28 53  1  0  0  0  0
 29 32  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 40  1  0  0  0  0
 36 59  1  0  0  0  0
 37 41  2  0  0  0  0
 37 60  1  0  0  0  0
 38 61  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 62  1  0  0  0  0
 41 63  1  0  0  0  0
 42 64  1  0  0  0  0
 42 65  1  0  0  0  0
 42 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66557867

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
59
1 -0.34
10 -0.6
11 -0.62
12 -0.62
13 0.1
14 -0.14
15 0.12
16 -0.15
17 -0.15
18 -0.15
19 0.41
2 -0.34
21 0.14
22 0.09
23 0.54
24 0.62
25 -0.15
26 -0.15
27 -0.14
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 0.16
33 1.16
34 0.72
35 0.1
36 -0.15
37 -0.15
38 0.47
39 0.08
4 -0.57
40 -0.15
41 -0.15
42 0.28
43 0.15
44 0.4
45 0.15
46 0.15
5 -0.36
50 0.37
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.4
59 0.15
6 -0.6
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.55
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
1 8 acceptor
4 9 10 12 34 cation
6 13 14 15 16 17 18 rings
6 22 26 27 28 30 31 rings
6 35 36 37 39 40 41 rings
6 8 19 20 25 29 32 rings
6 9 11 12 24 34 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
34

> <PUBCHEM_CONFORMER_ID>
03F797AB00000001

> <PUBCHEM_MMFF94_ENERGY>
156.1263

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.973

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 17900549182858074469
11093857 51 18409725196566760367
11513181 2 17340712711918422198
12202916 173 17748835094825589744
12355185 1 17845378902507801079
131258 38 17988913458080690358
1361 2 18262249828247451170
13636023 20 18191862327868400014
14747281 78 16734100130125309005
14932702 115 18126588922453234762
15274700 147 15226567858437370885
15328829 1 17843707481661495041
15406563 228 18189911966287499844
17138139 8 17989494000219947642
19315092 285 18056481652217259936
19319366 153 18341895134744148118
25222932 49 17274809260153609200
25223398 141 17976538630798364872
50009960 94 16916767596820426165
57527452 28 18271819973719867828
66674814 147 18337121055619542658
6677587 24 18042111223382636357
9831354 38 18058431266427119399

> <PUBCHEM_SHAPE_MULTIPOLES>
795.91
15.61
5.74
3.64
27.15
7.8
2.14
-0.49
-11.93
-5.91
-1.33
0.2
-3.82
-2.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1752.872

> <PUBCHEM_SHAPE_VOLUME>
426.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
