3611
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.4152   -0.1794    0.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    1.9886   -0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666    0.5726    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    0.2040   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    0.5058   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -0.3381    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    1.1203    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -1.1404   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    0.9833   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -1.8782   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910   -0.3114    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -1.5271   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207    1.6032    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978   -0.5149   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    1.0461   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2631    0.9799   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -0.3217    2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -1.3794    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480    0.0007    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    2.1284    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349   -1.6299   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -2.8838   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -2.3892    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    0.7705    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3611

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
2
6
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 -0.15
11 0.09
12 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.45
3 0.14
4 -0.14
7 -0.14
8 -0.15
9 0.54

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
3 3 5 6 hydrophobe
7 4 7 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
11

>  <PUBCHEM_CONFORMER_ID>
00000E1B00000002

>  <PUBCHEM_MMFF94_ENERGY>
37.2556

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18340201899747804170
11471102 22 18336283278966423867
12423570 1 7922872466760396972
124424 183 17749660792727561627
12500047 106 16732975393473874603
12696612 119 18339371772531678991
14251717 144 18341885273709382335
14325111 11 18410855494852098453
14993402 34 18413103944564737382
15219456 202 18187369831095596809
15775835 57 18269282420308679253
16945 1 18411705356852001150
17990270 104 18265900155122220891
18175812 5 17894631465580304909
20201158 50 18262235517363686443
21040471 1 18270398437653814996
23235685 24 18342731906078572338
23402655 69 18197198267000394397
241688 4 17619640076905038370
2748010 2 18267869573757934902
5084963 1 18060129921296201351
528862 383 18409164398396845666
528886 8 18341039761741126050
63268167 104 18271519814928537347

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.79
1.74
0.93
1.14
0.13
0.11
-0.64
0.61
-0.92
-0.28
0.72
0.07
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
480.921

>  <PUBCHEM_SHAPE_VOLUME>
135.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
