5365917
  -OEChem-06042102463D

 34 33  0     0  0  0  0  0  0999 V2000
    3.0895    0.2723   -0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    0.9188    0.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -1.3735    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103   -0.8606   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -2.0100    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -0.2297   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765    1.0754   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -3.5024   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -1.3852    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7574    1.5181    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815    2.1931   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    0.0669    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341    1.6289    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    1.6881   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955   -2.1037    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -0.5574    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -0.1624   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -1.6943   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -0.9440   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -3.9306   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -4.0069    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -3.7333   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -1.9765   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4557    0.6794    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231    2.0276    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    2.2107   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    1.8528   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    2.9095   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    2.7209    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    2.2518   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    1.9925    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898    2.7130   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    1.0552    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178    1.3104   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  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 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  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  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>
5365917

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
625
29
53
386
584
286
160
30
269
54
37
466
395
7
189
572
193
159
150
271
601
258
255
101
5
545
233
577
575
85
261
568
474
8
445
278
597
438
78
44
576
115
200
569
574
2
20
634
240
58
247
267
326
503
502
64
17
393
49
94
356
553
213
390
27
45
59
431
6
235
178
89
138
218
33
111
63
318
419
90
268
448
183
129
11
523
65
144
43
121
14
21
510
84
68
25
180
34
586
62
375
198
3
313
140
83
13
585
463
501
408
109
12
139
380
368
498
234
399
243
175
359
484
22
418
97
384
340
221
31
280
32
23
205

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.14
11 0.14
12 0.71
13 0.28
19 0.15
2 -0.57
23 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
3 7 10 11 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0051E09D00000001

> <PUBCHEM_MMFF94_ENERGY>
16.5074

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18041561321544595216
10681291 71 18410583880904105993
10980938 120 18268422439418392899
122479 349 18261677072825703386
12346645 44 18408600366116869047
13618510 140 18410851032312473653
14123255 52 18410573980956970501
14250199 8 18051120398907219687
15775835 57 18343019965451293749
1741750 31 18337669823385250226
17834072 32 18338238266422949612
1798214 55 18410291406416046941
18785283 64 18261396581486596530
201361 129 18267585715037497087
20621476 66 18411142467714495756
20645477 56 18268154343290988224
20671657 1 18194686964634891407
21426921 1 17978230788089589382
21499 59 18409722959162728927
21524375 3 18335412491295205898
23402539 116 18125714840721689671
23590187 49 18409729573333366725
25 1 18413106156214483738
3071541 12 18195247719775725686
449060 62 18270399383010960705
7364860 26 18124594189233142959
81539 233 18335417916102333063
8199 26 18411418397349921865

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.37
3.23
0.7
2.04
2.2
0.01
-8.72
0.26
0.49
0.05
-0.12
0.03
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
519.732

> <PUBCHEM_SHAPE_VOLUME>
172.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
