19100
 OpenBabel05082101303D

 32 32  0  0  1  0  0  0  0  0999 V2000
    0.4322    2.2460    0.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -1.3521    0.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   -0.1650    0.3812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1934    1.0559   -0.2727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2592   -1.4575    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139   -0.1710   -0.3348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6877    1.1214    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -1.3831    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -0.2627    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -0.0930    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    1.0185    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044   -0.5575   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -0.0603    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901    1.0439   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -2.3180    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -1.6617   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.2922   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    1.9794   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    1.3259    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390   -2.3061   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -1.3318    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187   -1.0038   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222    0.0287    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    0.7549   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    0.8208    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    1.8271   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    1.3582    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758   -1.5662   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701   -0.5443   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    0.1705   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    2.3178    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -1.4336    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  0  0  0  0
  2  9  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  1  0  0  0
  4  7  1  0  0  0  0
  4 14  1  6  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  6  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
19100

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
31 0.4
32 0.4
4 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
3 9 11 12 hydrophobe
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00004A9C00000002

>  <PUBCHEM_MMFF94_ENERGY>
34.254

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260824878115175315
10219947 1 18341894091219218411
10353120 184 18410301285167505285
11206711 2 18335419015877867725
12032990 46 18410299081823207307
12423570 1 9400631921546163814
12524768 44 18272093807137362286
12897270 3 18410578366023465422
12932764 1 18334297565203611511
14325111 11 18409727352972184385
15775835 57 18259704518689653551
16945 1 18261116300309859789
18186145 218 18412266108235886573
18522853 295 18409454656750579059
193761 8 17689435305609836083
20201158 50 18342175587306801239
20645476 183 17676785248012293647
20711985 344 17983036473824771868
21501502 16 18049439541596049461
22802520 49 17985566471370556774
23402539 116 18272072886288399038
23463225 33 18263077738796422939
23552423 10 18044940314229536101
23559900 14 18053946157108743654
2748010 2 18338793416583496477
29004967 10 16702297923599605490
3248919 1 17561082497054608515
369184 2 18408598154266746851
5084963 1 17459190690015512446
528886 8 18411977000796238451
53812653 166 18339639065552927704
8030462 33 18187093818842558982

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.75
1.72
0.88
2.24
0.4
0.24
-0.34
0
-0.27
-0.18
-0.48
-0.16
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
463.955

>  <PUBCHEM_SHAPE_VOLUME>
140.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
