6435882
 OpenBabel05082101313D

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.1893    0.3064   -0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    1.1897    1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    0.4538   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    0.8198    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    0.9397    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818   -0.9153   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -0.0541   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076    0.3294    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354    0.5678    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513   -1.1327    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    0.7572   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410    0.2769   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163   -2.1652    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1984   -1.3733    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -0.6294   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    0.9122   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    1.9100    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    0.3876    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231    1.8541    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972   -0.9442   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328   -0.9022   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494   -0.0593   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256   -1.0932   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310    0.7503    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119   -1.3393    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923   -1.8354   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    1.7909   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949    0.9502   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388   -2.1830    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -2.2315    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.0593   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990   -0.7103    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775   -1.2051   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298   -2.4065    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435882

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
61
29
358
155
87
363
516
225
13
144
261
2
430
422
279
487
467
466
165
47
447
105
37
72
113
271
122
52
365
219
319
356
372
258
222
230
78
4
326
241
82
14
179
31
462
207
50
231
435
323
79
445
149
10
141
413
452
306
9
275
160
431
3
248
373
172
310
206
106
174
432
471
12
476
425
330
36
123
139
269
56
416
161
6
361
511
449
96
40
70
525
188
85
193
145
89
43
133
513
83
132
1
97
30
135
46
5
404
332
21
101
233

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.14
11 -0.29
12 -0.29
19 0.15
2 -0.57
24 0.15
27 0.15
28 0.15
3 0.14
4 0.28
5 -0.29
6 0.14
7 0.2
8 -0.29
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062342A0000001D

>  <PUBCHEM_MMFF94_ENERGY>
7.8866

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 8718822093961279381
10730089 47 17894624825766931682
10912923 1 16343411912128937812
11287383 113 18261673761305886196
117890 112 11383841467340916619
12616971 3 16988839509947086845
13073987 5 18343300349490734184
13167823 11 18409725145237733446
13288520 33 18113900481528870437
13533116 47 18343301474940600378
13690532 89 18412544301720458980
13955234 65 18128530660320898488
14123238 8 15647050464857003492
14123256 34 18129668487694650846
1420 363 18187085078863641019
14251718 22 17967252009677162092
14455015 7 18411419509635525871
15501527 16 9943812196908216327
15501527 24 14273451509536730345
17834072 33 17530966912261472596
17834076 25 12679468594859745613
17844677 252 18408890637229332700
200 152 18342174466309865473
20281389 69 11887687164895761619
20621476 21 18187377548867634707
20621476 30 18041283274327125995
20621476 66 8213877993888432823
20645477 70 18334011658511773766
20767249 213 9295292737990896047
21150785 3 17385732421717754046
21267235 1 18131639959250391830
21354914 55 8430597215393989296
220451 1 17917993918643423892
23402539 116 17022893558692270949
23402655 69 12468631738064099717
23590187 90 8646772183545971446
270888 7 9366188157356616530
33382 64 18410014329491077034
465052 167 18272090466439043214
49783359 22 18341891922419158623
5104073 3 17988923332310587720
5374978 207 16917063365622123784
57483677 66 18409164407081777742

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
15.55
1.54
0.86
2.08
0.84
0.03
8.2
0.72
-0.84
0.22
0.21
-0.08
0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
514.405

>  <PUBCHEM_SHAPE_VOLUME>
172.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
