57358374
 OpenBabel05082101323D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -1.7549    1.1024    0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -1.1577    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    1.4246    0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557   -1.1212   -0.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    1.0181   -0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4039   -0.3675   -0.2905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3847   -0.2513    0.7542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2478    1.2119   -1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4354   -0.4094    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671   -0.4799    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    0.5866    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091   -1.7579    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    0.3753    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499   -1.9691   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -0.9026   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    2.6976    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464    1.8135   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500   -0.7808   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -0.3933    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    0.4537   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    2.1839   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    1.1662   -2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -0.0308    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486   -1.4423    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3189    0.1824    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    1.5585    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -2.6042    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814   -2.9701   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775   -2.0631   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    3.4142    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    2.7016    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    3.0421   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  1  0  0  0
  6  9  1  0  0  0  0
  6 18  1  6  0  0  0
  7 10  1  0  0  0  0
  7 19  1  1  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57358374

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 -0.14
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
16 0.28
2 -0.56
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.36
4 -0.53
5 0.28
6 0.28
7 0.7

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 2 5 6 7 rings
6 10 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
036B38260000000B

>  <PUBCHEM_MMFF94_ENERGY>
49.3211

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335415751365131669
11132069 177 18115303509504749321
11471102 20 18341895194693432755
11715629 250 18261103088932422157
11759241 127 18117269461832882589
12403259 226 18261387806699118510
12403259 415 18333729121992553292
12932764 1 17968374559235265811
13294875 104 16883540183276759145
14250199 8 18342736303935348413
14350574 20 18411149021275089054
15219456 202 18408318886998178341
15775835 57 18201159965501419469
16945 1 18340485547898968866
17802600 8 18334010575378077534
17844478 74 18186527583708498779
18186145 218 18342175561726849514
19422 9 17632296800318620287
200 152 18059850641279991455
20645477 70 18272934907821069927
20671657 53 18128544769171946494
21486144 27 18410008849313033161
21524375 3 18265327503212114032
21639500 275 18271515485691355648
221490 88 18339651126021879562
22802520 49 18190171291822504597
22854114 111 18412263951819321650
23402655 69 18342174419318367861
23526113 38 18189629245633623522
23557571 272 17530969060225032111
23559900 14 18412821370118928298
25 1 18191024512713763686
2748010 2 18339087115437928226
3286 77 18335702715346820726
45790113 50 18130516274950782641
5104073 3 18410296925876044403
6049 1 18260265213948969837
6438718 38 17197970800484961932
7364860 26 18343585161704233544
77492 1 17132114636879322995
7832392 63 17911526389227542704
8050 44 18335126618293070213
81228 2 17535765314017679163

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.8
7.02
2.13
1.02
1.98
0.68
0.35
0.3
0.09
-1.91
0.02
0.71
0.3
1.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
642.636

>  <PUBCHEM_SHAPE_VOLUME>
174.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
