5362566
 OpenBabel05082101313D

 39 38  0  0  1  0  0  0  0  0999 V2000
   -1.7641   -0.8708   -0.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    0.0735    0.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811   -0.0930   -0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552    0.3492    0.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -0.0708    0.3344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6220   -0.7012   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -0.3613    0.2800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8433    1.3431   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -0.4590   -0.0580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6712   -1.4419    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909   -0.4561   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    0.3593   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -0.1129   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359    1.6389    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    0.8031    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -0.0481    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -1.7330    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677   -0.7277   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    0.5167    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    1.3320   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    1.9372   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    1.9044    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -1.4734    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899   -2.2931    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437   -1.0817    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523   -1.8221    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347   -0.7880   -2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -1.1458   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    0.5470   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557   -0.4077    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7101    0.5765   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447   -0.0702   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923   -1.1388    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988    2.1596    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492    1.4505    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    2.3141   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    0.4763    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424    1.8320    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3554    0.8212    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  1  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 11  1  0  0  0  0
  9 23  1  1  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
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  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
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362566

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
288
542
532
156
347
199
18
428
236
283
166
13
567
270
312
190
274
62
440
310
26
568
337
595
95
351
308
243
104
35
446
548
101
523
497
17
362
33
134
389
341
128
338
196
258
71
264
224
479
112
91
566
24
64
65
53
150
9
489
399
11
1
444
332
477
474
280
257
490
92
275
56
182
7
41
559
110
144
4
109
102
259
54
73
315
27
526
373
234
55
43
46
269
216
562
398
31
48
409
3
61
51
8
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
12 0.28
13 0.28
2 -0.56
3 -0.56
4 -0.56
5 0.28
6 0.28
7 0.56
9 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0051D3860000021E

>  <PUBCHEM_MMFF94_ENERGY>
45.9173

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15339117940026917890
10912923 1 16732990867977382302
11401426 45 18410009940108041431
117890 112 18412825768012360896
12091667 2 18343863337692451546
12236239 1 17167861980771004666
12616971 3 16081377366196684758
12714333 28 17989485225712420944
12815109 37 18408884040422796812
13214271 11 18410293627362363119
13288520 33 9367342644090157273
13533116 47 17895184451742648874
14123238 8 14405186166429159674
14251718 22 16845287259055359799
15048467 5 18202001006224493937
15375358 24 18343587343078348879
16079462 125 18201427074092515792
17834072 33 15554440816699872580
17834076 25 18260828193914135141
18186145 218 12396580779613474783
200 152 16630524016625770313
20279233 1 18272939322963067070
20281389 69 18113896035510225501
20621476 66 18271252604161345929
20645477 56 17531242842704357951
20645477 70 17274264929009997910
21150785 3 17489296500048756253
220451 1 16950282901884487634
22485316 2 17775284949931085639
23402539 116 18260824929918617734
23402655 69 17131833140206242790
23557571 272 18338237059864057548
23559900 14 18334862697433267082
26918003 58 17967250914260028586
300161 21 18040990730939416619
42788 4 18342455945866204544
441001 317 18341613689926576153
542803 24 17385725807420586654
59345606 91 18272930531592046080

>  <PUBCHEM_SHAPE_MULTIPOLES>
285.22
14.33
1.24
0.98
9.22
0.19
-0.2
3.6
1.47
-1.35
0.21
0.17
-0.15
0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
524.947

>  <PUBCHEM_SHAPE_VOLUME>
181.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
