71307
  -OEChem-04252409303D

 23 23  0     0  0  0  0  0  0999 V2000
   -4.8389   -0.7520    0.2906 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    1.7693   -0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -0.4813   -0.5140 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -0.4143    0.5503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -0.9755   -0.2470 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -0.3596   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -0.5183    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    0.6120   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    0.3177   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    1.3491    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    1.0187    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -0.3076    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -1.2582   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    0.6131   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355   -1.1455   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -1.4883    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    0.2558    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -1.4068   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    2.3821    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5804   -1.1519   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883   -0.5747    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162    1.8037    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -2.3102   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71307

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.16
18 0.37
19 0.15
2 -0.57
20 0.36
21 0.36
22 0.15
23 0.15
3 -0.73
4 -0.99
5 -0.62
6 0.3
7 0.27
8 0.54
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 acceptor
6 5 9 10 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>
0001168B00000001

> <PUBCHEM_MMFF94_ENERGY>
17.2333

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18340493347717704025
10465860 250 18411976945199196352
11062470 55 14117519831057701335
11401426 45 18273211989636671039
12251169 10 18343582962290574822
124424 183 18259701194564249653
13690532 89 18333732424917037495
14115302 16 17458636643519012486
14252887 29 18131360678527514462
15375462 189 18113613465701586826
18186145 218 12251910295542863014
18522853 276 18342459240000723057
200 152 16008746905099280170
20279233 1 17917434211342987590
20510252 161 17988365853892312993
20871998 22 18270972245337399382
21119208 17 8286198353307637298
21501925 9 18413388752140754876
22485316 2 18114176406975278952
2297311 6 18201450142762477412
23402539 116 18201712960395843189
42 15 18408605868027952067
43471831 8 18263927644158072331
449060 50 17203324516437796018
4990 188 12901545732496667114
5104073 3 18269002045497471675
7364860 26 18198626725261341488

> <PUBCHEM_SHAPE_MULTIPOLES>
248.59
8.87
1.36
0.73
5.01
0.37
0.02
-2.94
1.92
-0.53
-0.01
0.31
-0.05
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
499.548

> <PUBCHEM_SHAPE_VOLUME>
146.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$