71602
  -OEChem-06042102363D

 22 22  0     0  0  0  0  0  0999 V2000
   -0.2301    2.0137    0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -1.6276    0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.0041   -0.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    0.4666   -0.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379   -0.7919   -0.0632 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    0.2734    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    0.8466    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    1.1174   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -1.0839    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    0.5343   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -1.5685    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233   -0.4207   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736    0.2446   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    2.1887   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -1.7773    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -0.9423   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    1.4588   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    1.1389   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507   -2.6282    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    0.5426    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849    1.1279   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276   -0.4585   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71602

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.16
11 0.16
12 0.57
13 0.06
14 0.15
15 0.15
16 0.37
17 0.37
18 0.15
19 0.15
2 -0.57
3 -0.43
4 -0.43
5 -0.62
6 0.09
7 0.54
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000117B200000001

> <PUBCHEM_MMFF94_ENERGY>
31.186

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.982

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410008844849215452
12032990 46 18412267237485179278
14251717 144 18409729573196125710
14252887 29 17917722300426993638
14325111 11 18408885148202514885
14350558 41 18334299755573512198
15242433 33 18409169909156332599
15375462 189 18411698807259132851
15477762 27 18334577923815762454
17834072 33 18343016740147048103
17834074 16 18334296495915159763
18186145 218 17676200273524048311
19107657 46 18411138060603049703
19422 9 18341900683682755457
20201158 50 18334014990567775043
20281407 28 18410293622829863033
20281475 54 18410009966204840855
20645477 70 18410571756380429607
20871998 22 18129669577935407142
221490 88 18190469439762122394
22485316 2 18411697703505083759
23402539 116 16225757515316003204
23402655 69 18407759226810312445
25610 137 18410857663715721820
2871803 45 18334010553818968447
3312278 4 18411138017658307169
581208 293 18335980947749719256
77779 3 18408042918417344109
8809292 202 18260270775979246939

> <PUBCHEM_SHAPE_MULTIPOLES>
240.85
8.15
1.57
0.62
6.55
0.04
0
1.65
-0.38
-0.46
0.16
-0.02
-0.03
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
496.629

> <PUBCHEM_SHAPE_VOLUME>
136.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
