6441026
 OpenBabel05082101313D

 40 40  0  0  0  0  0  0  0  0999 V2000
    4.6967    1.2516    1.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.6127    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508   -0.9531    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458   -0.3977   -1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891   -0.4770    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -1.1012   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -0.1515   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043   -0.2737   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -2.2832   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896    0.4979    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270    0.7689   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234   -0.9045    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    1.1051   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588    1.7595   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226    0.0509    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441   -0.0995    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    1.8202    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -1.3828    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679    0.3259    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343   -1.0275   -2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    0.5382   -2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -0.1432    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165   -1.4630    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141   -2.0798   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -1.2797   -2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    0.8099    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -3.0440    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -2.6635   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -2.2182   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    1.0851   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110   -1.9842    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    1.6633   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548    1.2596   -2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235    2.5384   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    2.2493   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4167   -0.5321   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829   -0.6347    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6428    0.7774    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859   -0.5352    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    2.9052    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6441026

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.62
10 -0.29
11 -0.28
12 -0.15
13 -0.15
14 0.14
15 0.14
16 0.16
17 0.16
2 0.14
26 0.15
3 -0.28
30 0.15
31 0.15
32 0.15
39 0.15
4 0.14
40 0.15
5 0.14
6 0.14
7 -0.29
8 -0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 9 hydrophobe
3 11 14 15 hydrophobe
4 2 3 5 10 hydrophobe
6 1 8 12 13 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062484200000034

>  <PUBCHEM_MMFF94_ENERGY>
34.4312

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.393

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 11382956382362277005
10090160 65 17346318172172110487
10498660 4 16486695887142430570
10730089 43 18261396701940892444
11089746 13 18260540117414538923
11128504 68 14980240651628994905
11140007 195 17023185985793446386
11287383 113 18201723959770307507
11543360 7 13614529540727947106
11552529 35 13336180531906057969
11759241 127 16702029634220232665
12596602 18 14924238148430052325
12616971 3 15984555399031592607
12616999 72 10592046852027553704
12633257 1 18187353377223410360
12670546 177 13398629463283427944
12670546 56 17167578310865506601
128620 24 13830132767217954961
13103583 49 12757440389129802381
13533116 47 18188209788743225002
13583140 156 18262526999503602931
13675066 3 17822017518484804883
14178000 22 18335138704842925795
14251732 14 11887668524183770065
14251732 17 18113896010014429525
14251758 9 16443337650791284311
14251764 18 16153434964735152163
14251764 30 8646481938568178985
14251764 38 18410296874110439981
14528608 73 15697998535179523585
14774955 27 17917711348571774616
14951699 99 17749958872512816532
15239191 94 12685088228574427082
15256400 18 16733823073862473565
15537594 2 12468359067939197048
15885798 251 15213018254103167478
1813 80 12468360124142890339
192875 21 17632583729677028496
193927 3 11242237542443172864
19489759 90 17748545935904356105
20157964 124 18272651216867847415
20197701 30 18335417950684169715
20281475 54 13407084754893015706
20871999 31 12175627278203411903
212916 134 17749107798846007923
21315764 268 17967529103888003773
22950370 63 8142082074462958543
23402539 116 18412819188396549509
23503953 91 16371010753634587890
23559900 14 18262539012790990798
23622692 88 18343300332711778438
238078 22 13326847838770475887
2916195 48 18412260632363697617
328317 168 16917350341813610906
3323516 105 9367347015860624860
345986 75 14418394603566430245
351380 180 18408040693482178229
351380 3 13623525753841486624
465052 167 12757156766094203377
5207 217 16773506755027712111
573450 72 16588313816917488779
633830 44 17344653477466518339
8217 86 13829550095503042509
8509985 295 17022908960260397581
88748 71 11170725306257472848
9981440 41 17386009421792242889

>  <PUBCHEM_SHAPE_MULTIPOLES>
344.87
12.59
1.73
1.44
7.35
0.08
0.11
5.51
-2.28
0.03
0.26
-0.14
-0.14
1.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
686.305

>  <PUBCHEM_SHAPE_VOLUME>
203.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
