146152586
  -OEChem-06142410143D

 41 43  0     0  0  0  0  0  0999 V2000
   -4.2349   -2.1341   -1.2440 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -2.1238    1.6399 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    0.6895   -1.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    1.8563    2.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    2.9468    2.2081 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759    1.0526   -0.3362 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527   -2.0762   -0.9206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    2.4728    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    3.1273   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    1.9050    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    2.1594   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    2.9836   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.4051   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -0.6958    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433   -2.0613   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    2.4159   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -2.0841    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180   -2.1031   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -2.1318    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   -2.1039   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -2.1612    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964    1.9555   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -2.1330   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595   -2.1614    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    3.9565   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    3.5702    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351    1.1597    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797    1.3518   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    2.6958   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061    1.7373   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308    3.7558   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    3.4845    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    0.6917    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267   -0.3902    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647   -0.7725   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267   -2.8211    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -2.3482   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   -2.0808   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -2.1825    2.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376    1.5453   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012   -2.1835    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 22  3  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152586

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.09
11 0.3
12 0.2
13 0.57
14 0.06
15 0.18
16 -0.2
17 0.2
18 0.23
19 0.04
2 -0.08
20 -0.15
21 -0.15
22 -0.18
23 0.18
24 -0.15
3 -0.57
33 0.37
38 0.15
39 0.15
4 -0.21
40 0.18
41 0.15
5 -0.21
6 -0.73
7 -0.57
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 22 hydrophobe
1 3 acceptor
1 6 donor
1 7 acceptor
5 2 7 17 18 19 rings
6 18 19 20 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61C8A00000002

> <PUBCHEM_MMFF94_ENERGY>
28.201

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16318407085204550474
104564 63 18339379538275635934
1100329 8 18190738622726983086
11578080 2 17417229044138169547
12156800 1 18121183598710702160
12596599 1 16690761590013679460
12788726 201 18267601263431142412
128993 33 15743054704840881664
13947920 24 17608945513975819316
14117953 113 16535374174333332765
14931854 50 18338510842348373061
15210252 30 17680419250206858821
15322687 12 18189322473552649469
15848702 105 18264765450585188491
16752209 62 18337401529879364630
17093844 170 17978216489811313989
17138139 8 18199447901612485741
17492 54 18046625607846589333
19930381 70 17329424455411319695
20764821 26 18339635741628198053
20775438 99 17337276007658068935
20905425 154 18412259566789685351
23419403 2 17203034305286875768
238 59 17264415821691861910
238918 7 17552327270562268177
3014063 31 18339073912803237279
3052486 1 18262216877026397448
3524813 1 17970619907934544638
463206 1 18266175033119401037
484989 97 18334859390508772999
6287921 2 17049364034515860259

> <PUBCHEM_SHAPE_MULTIPOLES>
473.83
6.73
5.09
1.78
0.61
1.98
-0.64
-0.34
3.91
2.53
-0.81
0.03
0.23
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.07

> <PUBCHEM_SHAPE_VOLUME>
275.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
