5352543
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.1305   -0.9448   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -2.5822   -0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    1.1079    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    0.4326   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    2.0799    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.3394   -1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    2.7205    1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -1.4359   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -1.5583    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094   -0.9124    1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -1.0994    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -0.2435   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647    1.0081   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    1.7670   -1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779    1.6563    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108    0.3592    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979   -0.2532   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    1.1846   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    1.5988   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080    2.8709   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    0.3119   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -0.8274   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    1.9640    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    3.2843    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.4125    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -2.6319    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611   -1.4263    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -1.3560    2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    0.1519    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198   -1.9933    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -0.4798   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463    0.7391   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    1.6647    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    2.6598   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214    2.0892   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    1.1501   -2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  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 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 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>
5352543

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
64
601
331
3
49
413
69
525
14
21
156
434
298
45
90
273
551
217
7
86
125
5
89
264
85
17
509
399
360
300
705
9
499
263
484
33
235
586
698
97
375
10
1
144
587
624
559
628
188
25
51
452
518
693
27
288
322
22
65
644
93
98
384
701
6
503
377
87
107
53
56
96
527
16
576
47
76
63
488
19
645
13
164
340
633
332
216
129
32
18
26
394
138
259
379
320
363
80
287
373
595
284
305
682
12
555
8
537
313
565
412
316
28
646

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 -0.29
12 -0.29
13 0.14
2 -0.57
30 0.15
31 0.15
6 0.06
8 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
1 7 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>
0051AC5F00000259

>  <PUBCHEM_MMFF94_ENERGY>
12.7617

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11615756 56 18336540637522457941
12403259 226 18265340684119189826
13294875 104 17390482139802874987
14251745 187 18260823808737150173
14817 1 12044389325340917521
14957384 54 15936953155350463429
18219364 16 18197789992369048152
20201158 50 18411142454217001625
21639500 275 17916305128722940704
21947302 44 18411415094377399603
22802520 49 18261120621141970119
22959321 8 18411412946988872765
23419403 2 17038047947169377770
23557571 272 18041562567665762491
23590187 86 18265049309221483437
23598291 2 16843072752385021147
238 59 18054764407653482333
25610 171 17459759318153004731
2803657 2 17328298052576305529
3286 77 18057335091692941233
3524813 1 18336550524547813885
6438718 38 16983229578194034728

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.72
2.78
1.63
1.16
0.59
-0.04
0.68
1.19
-0.6
-0.39
0.46
0.5
1.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
511.516

>  <PUBCHEM_SHAPE_VOLUME>
173.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
