70368
 OpenBabel05082101303D

 44 44  0  0  0  0  0  0  0  0999 V2000
   -1.7448    0.3857   -1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -0.1374    0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    0.0353    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -1.3487    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506    1.1596    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -1.5688   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    1.3576    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -2.4935    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    1.9833    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355   -2.3706   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    2.0423    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   -1.0072    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    1.4497   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -0.0209   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    1.6493   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947   -1.1159   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -2.2059    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -1.4469    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    0.9154    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145    2.1262    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862   -0.6065   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898   -1.9515   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    0.4089    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    2.0210    2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -3.5302    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -2.2778    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    3.0066    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    1.4591   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -2.5944   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -3.1453    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628    1.5738    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    3.0975    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549   -1.1725    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -0.5896    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808    1.5649   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    2.0563   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798   -0.3049   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   -0.1075   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541    2.4678   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158    1.7876   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223    1.7100   -2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006   -2.0685    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625   -1.2601   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112   -0.7939   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70368

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
15 0.28
16 0.28
2 -0.56
3 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000112E000000015

>  <PUBCHEM_MMFF94_ENERGY>
55.4376

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.195

>  <PUBCHEM_SHAPE_FINGERPRINT>
13897977 150 18337956812741266283
1420 336 17545608851063631890
14251711 518 17328033070590522866
14251717 144 18411979195508968607
14251745 187 18052532463330810898
15775835 57 18335429014350541054
16945 1 18410294743737147659
17775402 16 18339077073587969354
17802600 8 18334290963923475038
17834072 14 18193255435297967920
18186145 218 18413394232556019420
20449540 30 18339081480387932381
21249577 28 18342463590770887098
21501502 16 18337108973765691121
21524375 3 18336269041440500734
21639500 275 18411128147723351270
22802520 49 18261098635057182757
23419403 2 16105215671903745440
23557571 272 17561079168603147482
23596394 208 18262497274546617687
238 59 18121467319802249765
2748010 2 17834398204023303418
2897 32 18339933709331734976
3323516 105 18412261778792684131
5262128 65 17773903950863411102
537710 114 18342741814388912795
57483677 104 18341324582776967722
81228 2 17188963523857006258

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.81
2.85
1.17
1.06
0.6
-0.08
0.42
-1.36
-1.58
0.22
0.35
-0.5
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
601.271

>  <PUBCHEM_SHAPE_VOLUME>
195.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
