5463228
 OpenBabel05082101313D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.4359   -0.7816   -0.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862    1.4671    0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    0.1090    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    0.1780    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -0.2224    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    0.4630    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -1.0732   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763    1.1653    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9902   -1.3435   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.8949    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634   -0.3595   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -2.1480    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    1.6510   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    0.0282    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.9996   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    1.2856    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -1.8771   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    2.1479    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -2.3220   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645    1.6610    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993   -0.5705   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -2.5644   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -2.2919    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018   -2.7078   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059    0.9536   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466    2.6619   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520    1.5958   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463228

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
11
3
5
10
13
6
9
4
7
8
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 -0.15
11 -0.15
12 0.28
13 0.28
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.56
20 0.15
21 0.15
3 0.7
4 0.03
5 -0.29
6 -0.18
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 4 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00535CBC0000000B

>  <PUBCHEM_MMFF94_ENERGY>
46.2648

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18270963556402976807
10922523 26 18337106765725200733
12932764 1 17703508908237106891
13296908 3 18259989296675647547
14144814 61 18342738528839034705
14250199 8 18041003959407221812
14325111 11 18413669114900199577
14350558 41 18131071498310798902
15442244 35 18267867185808943848
15669948 3 18059852930376325751
18186145 218 17603581928571746531
18619055 16 18341891904785368267
190213 19 18261388966461607753
19422 9 18411702092993386787
20279233 1 15482670173706243997
20281475 54 18272650194818748051
20559304 39 18342736334348272688
20645476 183 18340494485599409215
20645477 70 18412261722652641558
22485316 2 18059567001275792827
2255824 54 18186803573996427602
23402539 116 17774992446290852317
23402655 69 18335984194471084836
23463225 33 18342455906932203383
23552423 10 18408884022926611554
23559900 14 18130497574763260112
23598291 2 18337681810406858244
3082319 5 18411420639174916981
3248919 1 18114459062714620280
474 4 17604714515801217636
57096353 35 18268145534044091125
58051976 100 18410858741726081159
633830 44 17676206853677819889
7364860 26 18341891913929366328
8030462 33 18341058505157786336
81228 2 15553624897346469874
93112 12 18410856555350110038
9709674 26 18412547630056921390
9939556 21 18410857641976829408

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.52
1.8
0.85
0.49
0.32
-0.13
0.84
-0.8
-1.25
-0.25
-0.22
-0.21
-0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
517.507

>  <PUBCHEM_SHAPE_VOLUME>
150

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
