54452434
  -OEChem-05082420543D

 24 24  0     1  0  0  0  0  0999 V2000
    4.7697    0.2313    0.7761 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    1.7863    1.4019 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -0.3430   -1.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415   -1.0217    0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -0.3981   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7088   -0.9473   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344    1.1231   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -0.2085   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -1.1284    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.8481   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -0.9917    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    0.9850   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384    0.0650    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001   -0.6719   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -0.7683    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -2.0333   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    1.4233   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.6200   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -1.9817    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554    1.5677   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -0.6923    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -1.7197    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    1.8131   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    3.0738    1.1165 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 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54452434

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
68
19
71
21
8
17
61
40
35
45
55
34
56
42
28
1
23
58
33
2
65
30
72
63
13
39
50
69
70
11
15
51
47
22
14
12
31
59
26
57
24
44
5
25
29
49
67
18
9
38
66
48
52
60
20
62
6
32
53
3
7
37
64
43
41
46
27
10
16
36
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
19 0.15
2 -0.41
20 0.15
21 0.4
22 0.15
23 0.15
24 0.18
3 -0.36
4 -0.68
5 0.28
6 0.28
7 0.23
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 4 donor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
033EE0D200000004

> <PUBCHEM_MMFF94_ENERGY>
35.4108

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17167860885253677022
10465860 228 18269278967360636634
11471102 22 17240767263460587252
12162725 195 18409452492150151061
12251169 10 18186799205450243543
12932764 1 16272207457878829871
13675066 3 18342453751333225038
13705890 14 11963391821748943066
13764800 53 17559971939235268777
14144814 61 18260266339182720663
14252887 29 17894627024927181226
15775835 57 18342462487101779929
17802600 8 18412257363545542637
18522853 276 18413107273185646521
200 152 18336532915793940767
201361 129 18342738464599336506
20233049 118 17846775191974735928
20279233 1 15068340111963467547
20281407 28 15647051551415151031
20645477 70 16878768435988216426
20871998 22 17969213452733102894
20871999 31 9943521882857142561
22485316 2 11169910593651968616
23048698 100 18113901584670963661
2306618 200 18333726897700692997
23402539 116 18131340939010497855
23557571 272 16988558031091685453
26918003 58 17895194445999586387
2748010 2 17608062314412851678
568465 68 16298682598000291720

> <PUBCHEM_SHAPE_MULTIPOLES>
261.51
8.02
1.47
1.13
1
0.41
0.02
1.31
2.19
-1.13
0.36
0.06
0.27
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.323

> <PUBCHEM_SHAPE_VOLUME>
160.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$