94217
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
    3.1871   -0.0817   -0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -2.0410   -0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    0.3075    0.0021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0680   -0.2360   -0.2646 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1866   -0.8646    0.7408 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0833    0.6672   -1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -0.5972    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    0.9283   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    1.5272    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    0.0854    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -0.8074   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    1.1122    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390   -1.1108   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -1.0835    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -0.1438   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    1.5430   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818    0.1939    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -1.4997    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    1.8681   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    1.0900   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    1.2716    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    2.3291    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    1.9303    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -0.7664   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -2.3023   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -0.7701   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834   -1.8426   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490   -0.5140   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    1.3317    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    1.7609    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  5  1  0  0  0  0
  2 25  1  0  0  0  0
  3  1  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  6  0  0  0
  5  7  1  0  0  0  0
  5 14  1  1  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 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
M  END
>  <PUBCHEM_COMPOUND_CID>
94217

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
18
2
20
7
14
24
9
25
5
16
15
22
1
8
12
17
6
4
21
23
11
10
19
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 -0.28
11 0.14
12 -0.3
2 -0.68
24 0.4
25 0.4
29 0.15
3 0.28
30 0.15
4 0.14
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001700900000002

>  <PUBCHEM_MMFF94_ENERGY>
28.4928

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.382

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17676205788283181476
10857977 72 17095245825967310569
12423570 1 8358256991133264616
12491281 212 18341343210034312897
12932764 1 18343026566816021217
14993402 34 17676489487979105094
15310529 11 17275100665120815657
15775835 57 18341059518933774073
16945 1 17530962505482575812
20201158 50 16805599265975064427
20711985 344 16010703907011032613
23235685 24 17821730558855819764
241688 4 17389377121948047120
2748010 2 17461742866930545924
29004967 10 17095245795749578017
3248919 1 17894634768541985257
3286 77 18341602742102086368
5084963 1 18186517717583154789
528886 8 17894919550427190402
57812782 119 17988924495940684509
63268167 104 18187363190749090137
8030462 33 18411421709091213647

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.68
1.45
1.15
2.36
0.24
-0.04
-0.16
-0.01
-0.38
0.17
-0.06
-0.24
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
466.6

>  <PUBCHEM_SHAPE_VOLUME>
139.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
