62241
 OpenBabel05082101303D

 45 47  0  0  1  0  0  0  0  0999 V2000
   -2.9630   -0.2125   -0.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    0.5690    0.1155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9940   -0.8253   -0.5827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1775   -1.5864    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658   -0.4571    0.9739 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3624    0.3382    1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.8482    0.2963 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2968    1.6329   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    0.5138    0.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4116   -1.3947   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -0.1501   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    1.2213   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932   -2.7216    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -2.2689   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    2.2755    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    1.5632    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    0.6544   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.6793   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -0.9058    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    1.2708    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664   -0.2563    2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    0.5814    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    1.8350   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    2.5779   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -2.1209   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330   -1.8732    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189   -0.3443   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669    0.2124   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    2.1357   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790    0.5840   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -3.1978    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -3.5032    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -2.3724    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -2.7030   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -1.5898   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -3.0817   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    2.5990   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    2.9715    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485    2.3570    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773    2.3616    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217    1.0959    1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    2.0898    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205    0.0036   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869    1.2863   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842    1.2295   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  6  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  1  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  1  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9  1  1  6  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62241

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
17 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 4 13 14 hydrophobe
5 2 3 7 10 11 rings
8 2 3 4 5 6 8 9 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000F32100000001

>  <PUBCHEM_MMFF94_ENERGY>
92.9529

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.35

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18342457088053283311
10948715 1 18336540603125802877
10967382 1 18410856564140602204
12138202 97 18267019638332047078
12423570 1 10961312020624354955
12491281 212 18341906202747580800
12532896 13 18261948660555733010
12808571 1 18272375221984485225
13024252 1 14202217487998845280
13140716 1 18408048407032211874
13172582 1 18260841396527779432
13380535 76 18340484573268199792
144361 1 18342173418353812395
14787075 74 18053659454665651371
14817 1 16543484674400095955
14993402 34 18408888429562862492
15309172 13 18334583433805356441
15490181 7 18335127653511726014
15775835 57 18337115566086848958
15852999 172 18340481278906984154
15881359 60 18046643461972833163
16945 1 18202290211989155010
18186145 218 18271533000362247468
19422 9 17703510995691595413
20525323 117 18049439537475252844
20645476 183 17386300881824247318
21501502 16 18340483495278907294
21524375 3 18410855456023111602
21947302 44 18341895199368253548
22344851 262 18191307276317852332
22344851 341 18411410735128499930
22802520 49 18339654424598759534
2334 1 18265058109688392838
23402539 116 18338501036848241220
23419403 2 15908535444070085067
23493267 7 16443924759814393728
23559900 14 18273212037118870032
238 59 17903324075581654869
25 1 18267879301879965752
2748010 2 18262536882133640674
3060560 45 18335690616513534375
3286 77 17917418792452566712
353137 74 18341888593676845385
528886 8 18408884014336390995
63268167 104 18411984624215424147
69090 78 18411132562891520724
7364860 26 18046335340855643395
81228 2 17974296722067618954

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
4.75
2.5
1.2
0.8
0.98
0.2
-2.1
-1.02
-0.57
0.12
0.37
0.05
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
727.926

>  <PUBCHEM_SHAPE_VOLUME>
198.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
