61410
 OpenBabel05082101303D

 36 35  0  0  0  0  0  0  0  0999 V2000
    1.9256   -0.5457   -0.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    1.3284   -0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    1.7734    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278    0.3002    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    2.0630   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -0.2278   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    1.2709    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419   -1.6785    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    1.5606   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -2.1974   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    0.7954   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -1.3841   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -1.6906    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392   -1.3678    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    2.0803    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    2.3892    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -0.3264    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    0.2038    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    1.8492   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    3.1356   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -0.1800   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3512    0.4012   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    0.1962    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102    1.5005    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6309   -1.7565    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -2.3140    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    1.3155   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.6297   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -2.1629   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237   -1.6022   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493   -3.2357   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -2.3146   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9658   -0.9383   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -2.2086    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -1.6188    2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765   -0.8506    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  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  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61410

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
128
49
167
349
42
5
225
335
384
37
107
44
316
217
215
411
7
25
134
160
277
492
8
38
6
320
480
139
117
241
13
129
46
52
370
154
146
56
245
493
10
157
98
390
15
498
45
436
2
282
77
121
343
81
88
452
85
168
312
226
3
328
478
47
53
111
116
332
279
16
239
173
209
249
115
204
273
124
185
28
455
517
174
34
433
70
372
198
464
22
344
462
184

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 0.66
12 0.42
13 -0.29
14 -0.3
2 -0.57
34 0.15
35 0.15
36 0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000EFE200000031

>  <PUBCHEM_MMFF94_ENERGY>
5.1716

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18340758355768735695
11159736 12 18409163316217996403
11769659 78 18335989691981763757
122479 349 9151181943682707325
12346177 29 18189050889505715453
12410352 35 18409445869289767467
12824470 246 18342462577601814281
13083527 12 18335689577253144400
13828863 39 14619083079464026762
13931106 250 18119801426853802053
1420 369 18412266155449099179
15342168 16 9078852774820900099
18186145 218 13262696819351333060
19032999 76 18190154863562366626
19107657 9 9367345920743996195
19433438 48 18338521815868280099
20442098 301 18268159668654880728
20621476 51 18339355245635219731
20621476 91 18264745745739484906
20645477 70 17167869694084128880
21354914 74 18410012177822938871
21503847 285 11095618783222353036
23503953 91 18200040525315496481
23503958 25 14476695069530978056
23622692 118 18409725149448252836
251288 83 18412538804531358122
339767 52 18336531742729967355
59345606 31 18408888421173335859
76465 3 18334571330545129890
85463 6 18059563698810004271
9795274 37 17833263504108935267

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.5
2.69
1.31
1.19
0.18
0.23
7.51
0.83
1.22
-0.17
-0.32
0.17
-2.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
507.816

>  <PUBCHEM_SHAPE_VOLUME>
174.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
