7204
  -OEChem-04232412373D

 22 22  0     0  0  0  0  0  0999 V2000
    4.6166   -0.3518    0.5282 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -0.0158   -0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -0.9447    0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    0.9030   -0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    1.0613   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136   -0.0798   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    0.9779    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -1.3044   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    2.3802    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -0.2468    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -1.3879   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -0.8223    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419   -0.1690    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    1.8664    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -2.2002   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    3.1770    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    2.6693   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    2.3272    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -2.3485   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -1.7970   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -0.9401    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812   -0.5415    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7204

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.18
11 -0.15
12 0.34
13 0.66
14 0.15
15 0.15
19 0.15
2 -0.36
22 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.08
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 13 anion
6 5 6 7 8 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>
1

> <PUBCHEM_CONFORMER_ID>
00001C2400000001

> <PUBCHEM_MMFF94_ENERGY>
32.6551

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.434

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335135401711907776
10219947 1 18344145895064126982
10465860 250 18187640293375156072
10980938 120 18342457079505527190
11132069 177 18202555185986403014
11471102 20 18412537713145571092
11471102 22 18411709797890448363
12032990 46 18410859832742661262
12251169 10 18341333378885943975
124424 183 18260822692282640117
13922767 16 18272928332088788145
14144814 61 18342179959947414507
14252887 29 18272658922065848798
15279308 132 17894632573508099587
15375462 189 18186792587238138498
15501101 241 18334295409050933917
16945 1 18270946995609657974
200 152 18059845195688708991
20201158 50 18408040693297471019
20279233 1 18333732403658660855
20645477 70 18200304399595485983
20871998 22 18271252608039016518
21256008 23 18413389843188951108
21501502 16 18121501524901007183
23380061 451 17676478415743469562
23402539 116 18342446037086736398
265663 24 13039185892607537948
2748010 2 17984130458293621486
4990 188 11746935356844837722
53655031 270 18343863295096070176
8809292 202 18187368761163612611

> <PUBCHEM_SHAPE_MULTIPOLES>
251.8
7.23
1.7
0.75
2.61
0.82
-0.03
-1.62
-1.9
-0.21
0.03
0.1
-0.08
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.717

> <PUBCHEM_SHAPE_VOLUME>
148

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$