5365069
 OpenBabel01122615033D

 33 32  0  0  1  0  0  0  0  0999 V2000
    0.3079    0.4564   -0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    1.5840   -0.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -0.4902    0.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2900   -1.2725   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754    0.0906    1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    0.6512   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -1.8941   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154    1.4495   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    1.1027   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700    1.0805    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297   -0.0022    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566   -1.3273    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4658   -1.4287   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013   -1.1745    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   -2.0696    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -0.6145   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    0.7721    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -0.7057    2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    0.6572    2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557   -1.1298   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -2.4936   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107   -2.5502   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    2.4317   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    1.4776   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    0.1620   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    1.8660   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    2.0045    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351    0.0786    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345   -2.1102    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   -1.5464   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613   -2.4213   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173   -0.6868   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3261   -1.2759    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  1  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  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>
5365069

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
442
117
88
420
480
64
147
302
9
330
112
158
13
414
32
468
178
25
463
313
21
10
406
66
59
48
288
3
194
333
347
86
103
5
219
350
19
124
181
11
121
189
259
307
7
188
339
50
109
348
35
63
264
138
28
135
510
149
6
152
79
465
57
15
2
20
489
23
99
125
130
488
238
274
438
251
73
69
172
1
187
205
43
241

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 -0.29
12 0.14
2 -0.57
27 0.15
28 0.15
3 0.06
6 0.66
8 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 5 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0051DD4D00000004

>  <PUBCHEM_MMFF94_ENERGY>
7.3353

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 18271535195053671062
12202030 40 18341048497788976222
12346177 29 18335975368861774845
12553582 1 17676776387615555249
12670545 2 17895174624562225299
12932764 1 17313671446955371621
13296908 3 18410008797578220820
14123260 362 10807934911800164067
15239191 94 18334301941701517547
1741750 31 9799685996056393029
177051 138 18341895199225841803
17834072 14 18335409197714328839
19107657 162 18342452608465755391
20442098 301 18411983554921736655
20645477 70 18187927347820430255
20671657 53 17603860144016627653
20828058 19 18335138730696599477
21501925 9 18188197788583175848
22169311 14 17631737058473641321
232386 152 17458899324034938168
23500284 214 10879990272481413439
251288 83 18338227271348266064
3248919 1 18341043038843643757
449060 23 18261399905479546979
58051976 378 17822581636864698196
8030462 33 16515406244045252369
9882013 296 18342167920837572896

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.63
1.9
1.38
3.84
0.4
0.34
3.89
1.04
0.06
-0.69
-0.86
0
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
475.067

>  <PUBCHEM_SHAPE_VOLUME>
161

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$