53556368
  -OEChem-04192422393D

 32 34  0     0  0  0  0  0  0999 V2000
   -5.0370   -1.5946    1.6210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -2.1628   -1.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -1.6058   -0.7470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    0.7699    0.3426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    2.2026   -1.3704 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -0.6619   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049    0.5207    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -0.1106   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545    0.1647   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -0.9036   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703    0.0522    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786   -1.4016   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893    1.4724    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164    1.2877   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    1.2395    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -0.7267    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410   -0.1940    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886    1.5193   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0368   -0.4951    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988    0.6278    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203   -2.4576   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -1.8307   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    2.4015    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    1.9919    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -1.5995    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3408   -0.7236    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -0.7939   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998    0.7463    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396    2.3904   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665    0.8208    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    3.0116   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    2.0582   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53556368

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 -0.14
12 0.63
13 -0.15
14 0.1
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 0.18
2 -0.57
20 -0.15
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.55
30 0.15
31 0.4
32 0.4
4 -0.63
5 -0.9
6 0.12
7 0.18
8 0.36
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
6 3 4 6 7 8 12 rings
6 6 7 10 11 13 15 rings
6 9 14 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
64

> <PUBCHEM_CONFORMER_ID>
0331349000000001

> <PUBCHEM_MMFF94_ENERGY>
70.0194

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337943602334636856
12236239 1 15430040950479193033
12403259 118 18260260871563220068
12403259 415 18343297085320909360
12403814 3 18410851088278742063
12507560 40 18408885161198368544
12596602 18 16660365913186566864
13140716 1 18059004124917083946
13214271 11 18408038503460073861
13583140 156 17750212786240496828
13675066 3 18410572907473382098
14289901 80 17458631077220038152
15099037 37 18259988197580595091
15196674 1 18201714111294136290
15219456 202 18411982425577277493
15295992 7 16629960065755442410
15309172 13 18131633383038360943
16988056 13 13929156648537524461
1813 80 14201682988056933882
18186145 218 17632293488772234448
18222031 100 14779542422256009730
19433438 28 18335137613525249832
19489759 90 17603584127900963715
200 152 17703782605397406933
20261772 1 18341332296232282599
204376 136 18060137652058278615
20645477 56 18271231824877082296
20645477 70 17988076673723232854
21033648 29 18200295672190337384
21065201 7 17894629210437572993
21682296 61 17987244313715392678
22079108 93 17203328970240118315
22122407 14 17131849672342565865
22182313 1 18340771425090369444
22224240 67 18059860588788655403
22854114 59 18343866619126444163
2297311 6 18186810166238418420
23402539 116 17822007618811865399
23557571 272 18187087209252024045
23559900 14 17970069950273037078
23569943 247 16342034065895054238
335352 9 18202560675481900980
350125 39 17986386913250702398
5104073 3 18337954480568620659
59755656 520 16845580824201952830
602551 16 17676213506234177722
69090 78 18201994451914385718
7495541 125 18261114097350619104
81228 2 17622978589106814462

> <PUBCHEM_SHAPE_MULTIPOLES>
392.65
11.27
1.89
1.12
4.3
0.08
0.03
-0.44
3.76
-1.15
-0.42
-0.67
-0.18
1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.241

> <PUBCHEM_SHAPE_VOLUME>
213.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$