7175
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.0247    0.4825   -0.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    2.3623    0.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039   -1.0708    0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481   -1.2385    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    0.0840    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    0.6554   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -2.3308   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906    1.2598   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    1.4636   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -0.7330   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    0.8835    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -1.3131    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669   -0.5049    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -1.1103    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   -1.5480    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -0.0209   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178    0.8512    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -1.9976   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -3.1495    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -2.7575   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    2.5470   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -1.4129   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    1.5241    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269   -2.3951    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -0.3651    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7175

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
24
23
10
22
21
12
15
9
17
4
16
14
19
7
13
3
2
6
11
18
8
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.08
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.53
5 0.28
6 0.09
8 0.63
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
1 7 hydrophobe
6 6 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00001C0700000018

>  <PUBCHEM_MMFF94_ENERGY>
45.3926

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411694421960256706
11769659 78 18335134323553816522
12032990 46 18340209600972448998
12382932 28 18342746238579709035
12932764 1 17313095324326483044
13380535 76 18125718985517773045
14115302 16 18187652392472128509
14325111 11 18409166636217309596
16945 1 18412261701272334748
18342897 69 18410290298382764146
193761 8 14807694949107113868
20201158 50 18408602552513899875
20871998 184 18273215270590986135
21501502 16 18337397139831918032
22721475 48 18410579487141830799
23402539 116 18272642416912485101
23552423 10 18187646937489193757
23559900 14 18267859481450199442
25610 137 18337397144127210140
2748010 2 18339072821327746837
3312278 4 18409167714248637737
5493415 88 18411695517150458912
75552 356 18410293575558829439
8809292 202 18260833708541828427

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.6
2.18
0.69
0.84
0.11
0.01
-2.35
0.26
-0.81
0.05
-0.22
-0.03
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.783

>  <PUBCHEM_SHAPE_VOLUME>
144.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
