97842
 OpenBabel05082101313D

 30 31  0  0  1  0  0  0  0  0999 V2000
    1.0210    1.0066   -0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -1.0493   -0.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    0.2168   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    0.0596    1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    1.0082   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -0.5827    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.3796   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259    0.1933    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    0.3285    0.4488 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3662   -0.9909   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -1.8131   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    1.2432    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    1.0440    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312   -0.5482    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889    1.0724   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    2.0423   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -0.6252    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866   -1.6178    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217   -0.5904   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    1.0146   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867   -0.3309    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228    1.1762    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    0.1486    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -1.5559    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -0.7777   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -2.7000   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -2.1647    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    1.4966   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764    2.1888    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    0.7779    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  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 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 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>
97842

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
11 0.28
2 -0.56
3 0.56
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00017E3200000001

>  <PUBCHEM_MMFF94_ENERGY>
19.8666

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.334

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410576197101975488
107287 299 18410302410433132014
10857977 72 17821734948280650213
12138202 97 17676477346275585143
12423570 1 13624352517512493845
12491281 212 15266798692037937075
12716758 59 17314227761452962707
12932764 1 18114467768650518731
13024252 1 15864338186289811113
13538477 17 16558743503749686295
13581323 91 15936411134740844305
13839132 238 17605264091152307949
14993402 34 15769774654589114745
15219456 202 18261111842023036737
15775835 57 17489591164268678513
16945 1 18409729560252967767
18175812 5 18260270750050830102
20201158 50 18260830354235394243
20279233 1 18113334202327006619
20645464 45 17894908529467437905
20715346 28 18261115179297002282
21922407 69 17346322527231953763
228727 97 16917349263771532168
23235685 24 18201999962610510616
23236772 104 17060337461155943769
23402539 116 17749939064333967751
23559900 14 17386003915370030922
2748010 2 18266170635209572356
29004967 10 18409735023541052035
369184 2 18408885109769309859
5084963 1 18114755845039163158
528862 383 18343301444512040162
528886 8 18271514368762261025
63268167 104 18060134336501463216
77492 1 17060336297135397263

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.66
1.39
1.16
0.56
0.3
-0.13
-0.97
-0.46
0.78
0.21
-0.6
0.03
0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
474.29

>  <PUBCHEM_SHAPE_VOLUME>
136.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
