5356250
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -2.5950   -1.4732    0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    0.7196    1.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -0.1817    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -0.3177    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319    0.0460   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -0.0636   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962   -1.4498   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931    1.9996    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542   -0.9301    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    0.7015   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454   -0.9437   -1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390    2.5997   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -1.0339    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    0.5976   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133   -0.2702    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    0.1883   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -0.7134    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    0.4563   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -2.4786    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144   -0.8440    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    2.6182    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    1.9825    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -1.5599    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    1.3832   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2659   -1.1939   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627    0.1456   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -1.3845   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    2.1983   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717    2.4434   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    3.6783   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102   -1.7133    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135    1.1922   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833   -0.3519    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5356250

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
22
31
17
16
34
14
11
37
26
29
27
15
7
30
19
9
35
18
25
32
33
21
3
13
6
24
12
20
28
4
10
23
8
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 -0.15
13 -0.15
14 -0.15
15 -0.15
17 0.15
18 0.15
2 -0.56
23 0.15
24 0.15
3 0.7
31 0.15
32 0.15
33 0.15
4 -0.29
5 -0.18
6 0.03
7 0.28
8 0.28
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 6 9 10 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0051BADA00000016

>  <PUBCHEM_MMFF94_ENERGY>
40.9102

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18201156641413445674
10989021 7 18200594829721342169
11045515 52 17894909676693399725
11471102 20 17458343061672838942
12670546 56 18408881833041656824
13214271 11 14405191659819113995
13296908 3 16917072127075728554
13583140 156 17487878065508338450
14144814 61 18186807963294436672
15375358 24 14779264237192566662
16752209 62 18340473504995378075
17802600 8 18341328967912378480
18186145 218 16153718596064903592
187816 3 18335134328418736383
192875 21 18260822713451540916
19422 9 18335143059955237562
1986462 14 17918000446993687420
200 152 18261106400478970375
20645477 70 16805592651915865794
21618674 57 13768192909438999292
23048698 100 17894911849672310390
2306618 200 18041275487561395949
23402539 116 18343016709903045919
23402655 69 17748823038198411542
23557571 272 17846506902194312513
23559900 14 18263638623102612016
23598291 2 18115029589449527742
312423 11 18261408736217163884
3268164 11 18131347501361959749
57096353 35 18261966227304036460
573450 72 18338511950375945330
603831 33 18409161134232484006
7615 1 18260271823940535500

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
9.24
1.9
1.13
2.49
1.18
-0.1
-2.56
-1.35
-2.19
0.17
-0.22
0.08
-1.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
594.579

>  <PUBCHEM_SHAPE_VOLUME>
175.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
