61404
 OpenBabel05082101303D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.5872    0.1650    1.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786   -1.6021    0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    1.4182   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321    0.6162    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    2.4342   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615   -0.3477   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    1.7351    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1448   -1.0674    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.7837   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957   -1.9987    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    0.0293    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -0.9850   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -1.1809   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    0.7466   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    1.9796   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    0.0281    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    1.3125    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373    3.0203   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    3.1369    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -1.0816   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    0.2099   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    2.5051    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    1.2097    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579   -1.6465    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377   -0.3338    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    1.3520   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    0.0235   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9187   -1.4436   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7421   -2.5037    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337   -2.7646   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -1.5553   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -0.2452   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -1.9228   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  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 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61404

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
575
9
151
20
17
168
522
100
161
32
15
604
197
412
579
112
106
198
56
314
239
2
47
122
476
61
18
400
29
185
76
559
28
11
397
588
89
81
6
354
359
244
568
286
59
208
149
16
280
201
513
581
455
278
194
497
37
193
10
85
8
62
449
316
396
19
431
469
96
95
251
519
489
402
195
205
293
69
68
404
342
622
341
31
265
231
3
527
211
357
167
288
550
490
105
337
580
440
577
296
485
48
154
226
321
390
597
501

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
11 0.51
12 0.51
13 0.06
2 -0.57
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
13

>  <PUBCHEM_CONFORMER_ID>
0000EFDC00000009

>  <PUBCHEM_MMFF94_ENERGY>
4.7609

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.232

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18409730655612228461
11543360 7 14707211049975739915
12006461 19 18410858806482678985
12363563 72 18335422378620793819
12892183 10 17203331130508149241
13533116 47 18126289886178449907
14123255 352 9943801183921284579
1420 369 18341897432962568871
14251710 61 18409450297553738075
14251731 5 18409731763861516279
14251764 30 17202228264505861878
14252887 29 18340484572846505857
15342816 4 18040430018658571265
18186145 218 11097852947953269877
18915474 69 17894639136212670870
19107657 162 18271803475922295492
193927 3 18339091466355973483
19766037 51 18114474421786663537
19782 4 9223230715562163183
20281475 54 18408609162547793661
20388580 30 18114468954335799349
20403669 9 18410858772123479767
20645477 56 10737585868463744757
20645477 70 18117834619948041791
20671657 53 18113338621922584269
20767249 462 10015863176168968123
20871998 22 18410290350123214881
20871999 31 17821729412294886701
21354914 76 18339361993508246511
23402655 69 12612751306811483659
23590187 135 18334288756394577058
23590187 173 8935010247879079663
328317 168 9295287214684091587
4028521 119 11025799790732531767
43658 37 8286207119715631557
4416823 128 18409167723017972357
4463277 69 18340203102765817869
5207 123 18410288138805401351
5352402 22 17704078377824503991
59345606 38 9799692593410807819
94968 8 18188211008650534505

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.27
2.32
1.19
6.96
0.59
0.09
-8.68
-0.62
0.7
0.24
-0.98
-0.17
0.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
471.817

>  <PUBCHEM_SHAPE_VOLUME>
160.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
