230525
 OpenBabel05082101313D

 30 31  0  0  1  0  0  0  0  0999 V2000
    1.1079    0.7948    0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -1.0331   -0.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    1.0620    0.2248 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1367   -0.3154    0.0754 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9713   -0.3471   -0.6581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0942   -1.2758   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    2.0038   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.0513    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -0.5960   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    0.0670    1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105   -0.6445   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    0.6960    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -0.0154   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    0.6549    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711    1.5406    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.2817   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    0.0033   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -1.6482    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -2.1742   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    1.5792   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    2.9403   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    2.2345   -0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -2.0787    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -0.5478    2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -1.1191    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    0.1044    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -1.1624   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    1.2177    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437   -0.0469   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8701    1.1448    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  1  0  0  0
  4  8  1  0  0  0  0
  4 16  1  6  0  0  0
  5  6  1  0  0  0  0
  5 17  1  6  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
230525

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
8
9
13
12
10
5
7
11
6
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.56
26 0.15
27 0.15
28 0.15
29 0.15
3 0.28
30 0.15
4 0.28
5 0.56
6 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0003847D00000008

>  <PUBCHEM_MMFF94_ENERGY>
35.0832

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.339

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408879625180514512
12162725 195 18201719561164503839
12173636 292 16916509134568559145
124424 183 17677043560129669259
12500047 106 16950564402045465546
12932764 1 17676774239958086894
13296908 3 16153426155514485534
13705890 14 13542473068093279876
14144814 61 18273498987250364281
14289901 80 16733276740968767113
15239191 94 8502381026609992325
15653759 3 16660364770556201165
15775835 57 18202008741381420613
16945 1 18335987467188587558
18186145 218 18408042905147528303
19049666 15 16589129542359248959
19107657 47 18113893840918723473
192875 21 18201425978722770433
20279233 1 17022899081524185184
20281407 28 9367343721879080559
20645477 70 17968085404957639810
20715346 28 16660359307225990366
22169311 14 17385725785465689401
231179 274 18114748234821657004
23402539 116 16773501205766467701
23557571 272 15338832097094438403
23559900 14 16056877992767915990
3248919 1 18273216412746435431
5262128 65 15553343572889260528
57096353 35 17774999133111587125
57812782 119 15051734183427546632
7364860 26 16629690500654627614
74978 22 18334296500020210026
77492 1 18130786759032167391
8030462 33 17418384600778262158
9971528 1 18200871782450599590

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.14
1.42
1.26
1.47
0.45
-0.18
1.21
-0.55
-1.42
0.11
0.43
-0.08
-0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
575.436

>  <PUBCHEM_SHAPE_VOLUME>
158.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
