9799888
  -OEChem-05072401453D

 50 53  0     1  0  0  0  0  0999 V2000
   -4.7060   -0.5751   -1.8882 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046   -1.1428    0.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -1.8169   -0.6105 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522   -2.9565    1.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -0.3049   -1.6608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    0.1898    0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    1.2750   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    0.2053    0.4137 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4982    2.6975   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    1.2485    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    0.0686   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    3.2761    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207    2.2250   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -0.2619    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    0.2798   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -1.7917    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -0.3873    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    0.1546   -1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -0.1790   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706   -2.9270   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -0.1950   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339   -0.1980   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702    0.1936    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0258   -0.2454   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217    0.5500    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5457    0.1123    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7066    0.5052    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517    1.0026   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    0.5198    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    2.7048   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    3.3881   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5037    1.4387    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9779    0.2487    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    2.6882    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    4.2924    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774    3.3349    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    2.1046   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2676    3.2628   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334    2.0448    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -0.4344    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    0.5178   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311   -1.4112    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -0.6855    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    0.3157   -3.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017   -3.7399   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -0.4638   -2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6870   -0.5511   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    0.8583    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6204    0.0826    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1290    0.7798    2.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  2  0  0  0  0
  4 16  2  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 46  1  0  0  0  0
  6 21  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9799888

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
11 -0.14
14 -0.15
15 -0.15
16 0.04
17 -0.15
18 -0.15
19 0.1
2 0.31
20 0.37
21 0.46
22 0.04
23 0.23
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.71
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.4
47 0.15
48 0.15
49 0.15
5 -0.58
50 0.15
6 -0.57
8 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 12 hydrophobe
1 13 hydrophobe
1 5 donor
3 2 4 16 cation
3 3 4 20 cation
3 5 6 21 cation
5 1 6 21 22 23 rings
5 2 3 4 16 20 rings
6 11 14 15 17 18 19 rings
6 22 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
009588D000000002

> <PUBCHEM_MMFF94_ENERGY>
67.1741

> <PUBCHEM_FEATURE_SELFOVERLAP>
53.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16732983179870053460
10165383 225 18114465665171754316
10554248 39 17632009746316893845
106641 1 15719671069495327628
10670039 82 15697456471641792969
10912923 1 18131062766689687847
12236239 1 17847061107915916860
12342043 65 17532085008202546142
12596602 18 18411420635824371147
12616971 3 18201996617089346047
12661589 4 15646768968690125192
12730499 353 18040713680464556562
13533116 47 18335420153542937042
13540713 4 17532912949469955996
13673619 4 17968941873223924966
13782708 43 17676765349471067915
13785724 45 17771355162609814798
13955234 65 18335691763686520770
14251764 18 17989203759362626751
14341114 176 18260550009130403661
14347424 109 18410290272496779528
14739800 52 17201901833837600728
15131766 46 18124868208637777805
15183329 4 16773799199683284193
15238133 3 17060335219083061042
15475509 35 17168133487102638130
1577012 14 17989207049629367657
17844677 252 18261670377013984621
17909252 39 16661755571345576538
18222031 100 15502381105978211079
21033648 29 17822274809007373029
21130935 74 18114185220739287995
21344244 78 18200861886877644496
21623969 137 17530681021841973642
22033318 11 17986693479801144241
220451 1 18272365399589633871
22122407 14 18059023898756994489
22149856 69 16950856799678033965
22956985 138 14058655195337237032
2303208 19 17458345208956195679
23081809 10 17917986183808367303
23559900 14 15502385551949779655
3004659 81 17489875929211300300
312425 54 18186529808717940435
3383291 50 15936699250760550961
34797466 226 16443355272978842135
3663271 9 18341614841389216099
394071 54 18260830431850942900
4073 2 18188776174638769498
4340502 62 18187080685402331978
5104073 3 17677040240278627241
54076057 127 18410301324091587026
5912855 24 18197492033746543351
6700243 42 14563368403018649783
70251023 43 18197506126272362350
86090 222 17531818930615514283

> <PUBCHEM_SHAPE_MULTIPOLES>
534.59
19.53
2.51
1.77
22.89
0.04
0.09
2.4
-6.07
-7.56
-0.85
1.76
-0.21
-2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1143.38

> <PUBCHEM_SHAPE_VOLUME>
298.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$