8800
  -OEChem-10091907323D

 24 24  0     0  0  0  0  0  0999 V2000
    4.8986   -0.3452    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -1.6194   -0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    0.1393    0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    0.5603   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    0.3430   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496   -0.4027    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    1.4330   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   -0.9543    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447   -0.7037   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994    1.5803    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    1.2192   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -1.1682    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -0.0814    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982    1.5402   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    2.4499   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461   -1.8512    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293   -0.4709   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0374   -0.4958    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785   -1.7634   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737    1.7862    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    2.0268   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    2.0202    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    2.0755   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039   -2.1867    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8800

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.3
11 -0.15
12 -0.15
13 0.18
14 0.37
15 0.15
16 0.15
2 -0.57
23 0.15
24 0.15
3 -0.66
4 -0.55
5 0.12
6 0.69
7 -0.15
8 -0.15
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 4 donor
6 5 7 8 11 12 13 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>
2

> <PUBCHEM_CONFORMER_ID>
0000226000000001

> <PUBCHEM_MMFF94_ENERGY>
37.8055

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410570708323941617
11062470 55 18343019977982624866
11401426 45 18412259541394245832
11471102 20 18410008857982017700
12251169 10 18410855477355620743
12932764 1 17095508621920098260
13380535 76 18411419518294434983
13690532 89 18410855447707607010
13922767 16 18272085007129297888
14144814 61 18410855447538763105
14252887 29 17988933245227033406
14325111 11 18410856555745872321
14415576 193 18408608080126234596
15442244 35 18195246611536441753
17802600 8 18411414025257863341
18186145 218 18261109634631366757
18522853 276 18343301465723106705
200 152 18060135440202556691
20201158 50 18410294700771890650
20279233 1 18412833490321387086
20645477 70 18342176605520499494
21267235 1 18410864269159132227
23402539 116 18201712956016655189
23402655 69 18341044134450493213
42 15 18408325492805462233
4214541 1 18410573972509428193
5104073 3 18410855460133580457
69090 78 18342172297879077063
8809292 202 18260552272293618050
9709674 26 18412269440883043191

> <PUBCHEM_SHAPE_MULTIPOLES>
253.57
8.58
1.52
0.6
1.39
0.19
0
-0.45
0.01
0.37
0
-0.06
0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
508.753

> <PUBCHEM_SHAPE_VOLUME>
151.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$