542036
  -OEChem-04252402203D

 31 31  0     1  0  0  0  0  0999 V2000
    3.7190    0.7882    0.3464 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    2.3471   -0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.8380   -0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878   -1.5353   -0.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -0.2244   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -1.2744    0.1231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6303    0.0369   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    1.3091   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -0.8207    1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -1.0167   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -0.7926   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    1.5333    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    0.4825    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    3.6158    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -2.6108    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    0.7002   -0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -0.5660   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -2.2230    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859   -0.7374    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -1.5421    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    0.1508    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -2.0100   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415   -0.6845   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   -2.2082    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    2.5027    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    4.3217    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    3.9915   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    3.5949    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -3.1298    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -1.9825    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -3.3579    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
542036

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
25
22
30
9
2
8
23
15
29
18
13
28
7
19
6
16
10
24
21
12
14
27
5
4
31
26
17
20
11
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 0.08
12 -0.15
13 0.18
14 0.28
15 0.28
2 -0.36
22 0.15
23 0.36
24 0.36
25 0.15
3 -0.36
4 -0.99
5 0.14
6 0.27
7 -0.14
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0008455400000003

> <PUBCHEM_MMFF94_ENERGY>
49.5272

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18267868478361997708
108231 29 18190463955151942138
10967382 1 18267581493184768086
11471102 22 18338524152256765707
11578080 2 17129547277471514529
13140716 1 18125715691414805792
14178342 30 17903902380328203434
14252887 29 18129957778604368230
14790565 3 18123200248992045340
15490181 8 16828952093916694420
16945 1 18340200894836265836
193761 8 18268145353819248004
20201158 50 18187926239360405611
20344682 10 18338507664267563432
20511035 2 17912628121822610156
20645476 183 17253742389863763942
20871998 22 18413396440121671927
21061003 4 18266179607169503961
21501502 16 18266459806809745196
2334 1 18340483366319248668
23526113 38 18117529947631380687
23558518 356 18190745224038982568
2748010 2 18270674247806227772
3071541 236 17689146816687786964
54173680 148 18123186797016239534
568465 68 17898302837641883443
81228 2 18189341182045042577
8809292 202 18191305974921552191

> <PUBCHEM_SHAPE_MULTIPOLES>
293.84
5.35
3.19
0.94
1.01
2.19
-0.23
-3.26
-0.82
-0.49
-0.53
0.41
-0.26
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.179

> <PUBCHEM_SHAPE_VOLUME>
176

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$