5373729
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
    3.4524   -0.7962   -1.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559   -1.1590    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567   -0.7879    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669    0.0932   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508    0.4237   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    1.6318    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    1.3523   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -1.8746   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -2.1625    1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389   -0.1672   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    2.6285   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    0.5697    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693    0.3006   -0.1274 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1142   -0.0524    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -0.5707    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456   -1.6368    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    0.6400    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875    0.2235   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    2.0340    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777    2.4079   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860   -1.1897   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -2.3154   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552   -2.6939   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -3.0021    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -2.5875    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -1.6817    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.9943   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    2.5478   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    2.9751    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    3.4274   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    1.3613    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    1.1754   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    0.7675    1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -0.9506    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -0.2772    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610   -0.4563   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  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  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  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  6  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5373729

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
3
8
2
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 -0.15
11 0.14
12 -0.29
13 0.42
2 0.14
27 0.15
31 0.15
36 0.4
4 -0.14
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051FF2100000004

>  <PUBCHEM_MMFF94_ENERGY>
33.5493

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342173358229460528
12423570 1 11093303143510983527
13024252 1 17822007631754847959
13380535 76 18410854321983271726
14614273 12 17969496009761932653
15219456 202 18060141998913062430
15669948 3 18410294748243111510
16945 1 18272375295294354421
17846911 113 18411696547985067729
20279233 1 17846498132435265342
20510252 161 18342740667638315984
20645476 183 17604448356503479814
20871998 184 18343026600885525047
21501502 16 18124595537757811333
21524375 3 18123185693320764893
232386 152 18335425720073851268
23388829 49 17336169937419201148
23402539 116 18271513248145062229
23419403 2 15623943257896110995
23557571 272 18342469153439746932
23559900 14 18341334388777907878
257057 1 17695051598114631791
2748010 2 18196104243881392653
4175511 318 17894906287652882269
43471831 8 18188208676452157795
5706482 22 18336257955870979411
6333449 129 18343299253952027701
69090 78 18059851762113533639
77492 1 17385730188086826884
81228 2 18410580561015861576
90316 7 18188201014336217232

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.86
2.26
1.01
5.79
0.45
-0.03
-0.23
0.7
-1.35
-0.01
0.25
-0.48
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
560.973

>  <PUBCHEM_SHAPE_VOLUME>
168.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
