5463840
 OpenBabel05082101313D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -3.3628    1.2518    0.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    1.6181   -0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691   -1.8078   -1.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    0.0409    0.5426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2696    0.3579    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495   -0.5674   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -0.2827    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -0.5163    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -0.8842    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    0.5358   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -0.6623    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    0.7575   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    0.1584   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -0.6435    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    0.1023   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -0.7296   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -1.4826    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -1.5252    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187    0.9771   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -1.1290    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    1.3856   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    0.3286   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159    1.6272    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695    2.0765   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170   -2.3986   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  1  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463840

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
14
13
19
2
6
20
18
11
8
15
17
3
5
9
4
23
10
21
7
16
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.4
24 0.45
25 0.4
3 -0.68
4 0.42
5 -0.06
6 0.28
7 0.03
8 -0.18
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 donor
1 3 acceptor
1 3 donor
6 7 9 10 11 12 13 rings

>  <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>
6

>  <PUBCHEM_CONFORMER_ID>
00535F200000000E

>  <PUBCHEM_MMFF94_ENERGY>
32.2057

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17385725790119404562
11471102 20 17385441025345444774
124424 183 14851874868436281052
12500047 106 17560522802844549189
12932764 1 18410291402099766392
13296908 3 15770059427678468498
14144814 61 17894634733987100656
14325111 11 17749114387125340560
14993402 34 18186802491516917462
15775835 57 18410017615172440488
16945 1 17676210173692658528
17844478 74 15482676783592243466
18175812 5 16630525132942935272
18186145 218 17022906739630319610
19026448 4 16773799190571044920
19026448 5 18413671305470657530
200 152 18041268924402805575
20279233 1 16128656340537079071
20645477 70 16950552251636012234
20715346 28 15357701902491062986
20871998 22 17534334553796672258
21639500 275 17459191944277871084
23402539 116 18342173358719934668
23402655 69 18040429967103172332
23557571 272 17561083592229298704
23559900 14 17417819396694939406
3248919 1 18186803577763809418
57096353 35 18187652443900946766
57812782 119 16008748013253577032
581208 293 17822007631881279592
77492 1 18334857225096019990

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
7.05
1.29
1.08
0.79
0.09
0.14
-0.35
0.46
-0.02
0.07
0.58
-0.1
-1.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
513.036

>  <PUBCHEM_SHAPE_VOLUME>
143.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
