324319
  -OEChem-05032420473D

 25 26  0     0  0  0  0  0  0999 V2000
   -5.2168    1.5973   -0.4670 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -0.2743    0.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    1.0986   -1.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230   -1.8339   -1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -0.5493   -0.5983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -0.0474   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.0169    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195    0.8547   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -1.2916    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077    0.3334   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -0.8788   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    1.0514    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    0.4960   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -1.6503    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    1.3159    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -0.7566    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    0.5178    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868    1.8313   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -2.0112    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    1.7178    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -2.6268    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790   -1.1229   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    2.1615    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691   -1.0503    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    0.6658   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  2  0  0  0  0
  9 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
324319

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
91
85
15
82
93
46
47
3
89
54
94
27
17
80
73
71
51
90
68
2
92
45
83
20
81
9
76
25
66
16
79
69
67
7
52
87
60
5
41
84
88
11
75
21
48
6
78
63
18
8
62
86
10
26
72
49
33
50
70
77
74
4
23
12
22
30
55
58
40
34
29
44
53
64
61
14
59
57
42
24
43
32
56
38
39
65
35
31
13
28
19
37
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.63
11 0.62
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.04
18 0.15
19 0.15
2 -0.23
20 0.15
21 0.15
22 0.37
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.57
5 -0.54
6 0.09
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 donor
6 5 7 11 12 15 17 rings
6 6 8 9 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0004F2DF00000001

> <PUBCHEM_MMFF94_ENERGY>
49.9078

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18407755941777639197
11132069 177 18113336405850990333
11471102 20 17989768895554576472
11615757 297 16988564627644559090
12236239 1 16008748013649144514
12500047 106 18342172293351929615
12507560 40 18341896315980518849
13214271 11 18409442626462514295
13296908 3 18409449202047044227
13544592 145 18338242544062469255
13583140 156 17703221931802870439
13675066 3 18408328800199305627
13760787 5 16415483765542496136
14386348 63 18410859858227634831
14573314 32 18341613698526910653
15219456 202 18342739623913374106
15242439 84 18413389812971257757
15375358 24 18410291419395712451
17834072 33 17704065226882329623
18175812 5 18411417336682696142
19026448 4 18342739632656153227
200 152 17060617793982557409
20279233 1 18412547617171512811
20645477 56 18334575724977376425
20645477 70 17775284915618813814
21033648 29 18201145629338773745
21065201 7 18186800283465897131
22289505 5 18201433636739428752
22485316 2 18334012787196739578
22854114 59 18201719587076739050
23048698 100 16774078479245891122
23402539 116 17967809466435990038
23402655 69 17989204836951122424
23557571 272 18334300880760004549
23559900 14 18409450250340850366
26918003 58 18343299262631483906
3545911 37 18412265034420248481
4214541 1 18408603669247445521
449060 50 18271526489144224104
474 4 15768344284724758274
495365 180 17916851452778896442
5104073 3 18408886213607775195
542803 24 16443066101441582140
7364860 26 18118412975343064325
77779 3 18412263956077320248
8272917 22 17346045467302230190
9709674 26 18411142467271228203

> <PUBCHEM_SHAPE_MULTIPOLES>
329.13
10.5
1.61
0.97
1.14
0.21
-0.01
-2.48
0.22
0.8
-0.04
-0.39
-0.01
1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
703.38

> <PUBCHEM_SHAPE_VOLUME>
181.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$