64763
 OpenBabel05082101303D

 47 47  0  0  1  0  0  0  0  0999 V2000
    5.6511    0.8575    0.0038 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    1.2948   -0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -2.0226    0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9697    1.6498    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3622    0.0804   -0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -0.5272   -0.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922   -0.1859    0.0149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    0.7543   -1.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    0.2187   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    1.1924    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480   -0.6304   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820    2.6521    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190    0.7838    1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573   -1.7066    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282   -1.1688   -1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    0.0914   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384   -0.9000    0.0678 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0641   -1.5614    1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -0.8204    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    0.1398    0.0627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1381   -0.5805    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2793    0.3888   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    0.6947   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    3.3012    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    2.9729   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    2.8635    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.6425    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.4555    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.0352    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389   -1.8117    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -1.6176    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396   -2.6834    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -1.5846   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977   -1.9673   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005   -0.3981   -2.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519   -1.5406   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -1.6608   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -2.0594    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -0.8202    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -2.3221    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700    0.8206   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915    0.9038    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545   -1.0515    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166   -1.3638   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    1.2610   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    0.0385   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7149    2.2713    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 22  1  0  0  0  0
  4 47  1  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 36  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 41  1  0  0  0  0
  8 20  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  6  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  1  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
64763

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.22
11 0.22
16 0.57
17 0.36
19 0.57
2 -0.57
20 0.33
21 0.06
22 0.66
3 -0.57
36 0.37
4 -0.65
41 0.37
45 0.36
46 0.36
47 0.5
5 -0.57
6 -0.65
7 -0.73
8 -0.99
9 0.22

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 cation
1 8 donor
3 10 12 13 hydrophobe
3 11 14 15 hydrophobe
3 4 5 22 anion
4 1 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
0000FCFB00000029

>  <PUBCHEM_MMFF94_ENERGY>
58.4367

>  <PUBCHEM_FEATURE_SELFOVERLAP>
60.958

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 15646772292915702998
11089746 13 18343017796218333891
11405975 8 18413108389713762802
11646440 116 18409176515159354249
11954058 11 14188754930996713476
12166972 35 18411141350748711801
12236239 1 17275387594990712023
12596602 18 13406798826341421069
12616971 3 17203319013999413781
12916748 109 17603864494480881876
13167372 99 18201160957950582169
13533116 47 17561085778657776558
14251752 14 16272210748198292257
14251757 52 16443353091035125364
14251758 9 18335428966942448523
14251764 18 18335417967889769482
14933364 13 18412547613303754941
15183329 4 18341898458974157315
15788980 27 17275386512184329687
17349148 13 15626233420204456390
17834072 8 18410860953665841582
17844677 252 18337680818227072057
20157964 124 18131353024879676310
20281389 69 18113898243640191997
20645477 56 18259984881786909703
20645477 70 18202289108842131646
20832881 197 18335140860979403138
21033648 29 18270392918699942048
21279426 13 18263922133693432644
21315764 268 18408598163105283565
220451 1 15213021561649946003
221357 26 18343865498166821288
2215653 11 18343026588148517686
22289505 5 18130792287172405960
23198884 109 17988926661405963963
23402539 116 18272647957346262071
23536379 177 17632578240940763423
23559900 14 18341051899993768898
29717793 49 17417819422079575894
300161 21 17632292415204496798
3004659 81 18060422404522134934
3545911 37 18334014986736888311
4073 2 18115592685294849898
4325135 7 9655570816849897282
4340502 62 11530484450003108536
495365 180 18201995569291711018
5104073 3 18187643656113094418
5385378 56 18041279851279953859
542803 24 18131914862499799979
59682541 52 17917989434892810735
59755656 215 18335987480194932367
59755656 520 18335416877343233455
633830 44 18335414729189315014
8988823 20 14979951463497727850
9996256 80 18411416233282367391

>  <PUBCHEM_SHAPE_MULTIPOLES>
418.18
17.15
1.86
1.18
22.54
0.43
-0.09
2.56
2.6
-1.56
-0.28
-1.29
-0.19
1.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
827.683

>  <PUBCHEM_SHAPE_VOLUME>
251.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
