68606892
  -OEChem-04252412493D

 64 68  0     1  0  0  0  0  0999 V2000
   -2.4305   -2.8194   -0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096    0.7072    2.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089    1.6777   -0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    0.2704   -0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    3.8970   -0.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229    1.2724   -1.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523   -0.1808    0.3493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478   -1.0586   -0.0584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3691   -1.9270   -1.1271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5401   -1.0417   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034   -2.7006   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6373   -1.6923   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -2.1941   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    1.0522    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -3.1885    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    2.4086    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -3.9910   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -3.3102    1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    2.6797    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291    3.4539    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -4.9154    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -4.2345    2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    4.7206    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -5.0372    1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796    4.8883    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    1.5770   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    1.3809   -2.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    1.6718    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248    1.3747   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    1.2798   -2.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    1.5706    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441    0.7989   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    1.3766   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151    0.9195    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8675   -0.5993    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538   -0.0871    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217   -1.4946    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -1.3153   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854   -0.0415   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0920   -1.6530    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677   -3.5870   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392   -3.0437   -2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6112   -2.1601   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742   -0.9435   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    0.6671   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -1.3316    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -1.8299   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060   -3.9066   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -2.6916    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    3.3021    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611   -5.5406   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -4.3295    3.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    5.5506    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -5.7569    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    5.8565    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366    1.3055   -3.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    1.8067    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    1.1258   -3.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    1.6554    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    1.4395   -2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5928    2.1626   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4106    1.3470    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119   -1.3856    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9324   -0.4589    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 45  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  2  0  0  0  0
  6 29  1  0  0  0  0
  6 32  1  0  0  0  0
  6 60  1  0  0  0  0
  7 32  1  0  0  0  0
  7 35  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  2  0  0  0  0
 18 49  1  0  0  0  0
 20 23  2  0  0  0  0
 20 50  1  0  0  0  0
 21 24  2  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 56  1  0  0  0  0
 28 31  2  0  0  0  0
 28 57  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
 34 36  2  0  0  0  0
 34 62  1  0  0  0  0
 35 36  1  0  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68606892

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.56
13 0.42
14 0.54
15 -0.14
16 0.09
17 -0.15
18 -0.15
19 0.39
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.16
26 0.08
27 -0.15
28 -0.15
29 0.1
3 -0.17
30 -0.15
31 -0.15
32 0.41
33 -0.15
34 -0.15
35 0.16
36 -0.15
4 -0.73
45 0.37
48 0.15
49 0.15
5 -0.62
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.6
60 0.4
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.62
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 cation
1 6 donor
1 7 acceptor
5 8 9 10 11 12 rings
6 15 17 18 21 22 24 rings
6 26 27 28 29 30 31 rings
6 5 16 19 20 23 25 rings
6 7 32 33 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0416DBAC00000001

> <PUBCHEM_MMFF94_ENERGY>
120.9078

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.023

> <PUBCHEM_SHAPE_FINGERPRINT>
10677394 325 18054203481690357237
11513181 2 18200033915313881446
12788726 201 18340215205720160852
14020679 6 18202845448851687624
14026016 164 18336828688352451186
14028597 1 18409443691889061207
14068700 675 18341042033868879925
14394314 77 18412546526898978073
14705955 166 18130775794566633224
14725015 67 18050851315122823511
14784336 7 18123739009794735055
15351339 4 18261657273090409027
15406563 185 18201722907835727202
15439362 3 17465353358522353253
15927050 60 18125164835899295086
16112460 7 18334292068336686042
16120349 306 18336830788528116890
17627616 140 18335419006887356807
20775438 99 16471184217627524959
21133410 38 18341898437589556779
24893992 56 18268146643317427991
3383291 50 18192432085477913242
50080093 196 18116427051211316370
9896288 288 18269007405100387065
9982175 49 18041290915331908076

> <PUBCHEM_SHAPE_MULTIPOLES>
703.33
13.63
7.49
2
21.68
3.56
0.03
-2.39
0.4
-4.63
-3.6
-0.84
0.13
-4.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1530.859

> <PUBCHEM_SHAPE_VOLUME>
379.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$