67777978
  -OEChem-04232422423D

 50 50  0     1  0  0  0  0  0999 V2000
   -1.7358    1.0118    2.0170 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    4.0753   -0.8150 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247   -1.7858    1.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -1.7846   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -0.6335   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -1.4282   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110   -0.9773   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -2.5939   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    0.1886   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -2.2375   -0.5589 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2182   -0.1126    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    1.0445   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -3.5103   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -1.3776    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5971    0.7182    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -0.0091    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449    1.8785   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043    1.1264    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    0.1186   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989    2.3895    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524    1.3817   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229    2.5172   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -2.6812   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -2.0247    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -0.4056   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    0.2682    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.1718   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -0.5399    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375   -1.2241    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500   -1.8656   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -3.4462   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -2.9079    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265    1.0711    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    0.4501   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861   -1.6930   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -1.0047   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678   -0.3576    1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8232    1.9485    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668    1.2587   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261   -4.1204    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182   -4.1205   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -3.2703   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6023    0.4849    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617   -0.1708   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5872    2.1193   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5564    1.6230    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2260    2.7744    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850   -0.7558   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    3.2764    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8512    1.4660   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  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  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67777978

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
90
87
74
76
2
86
41
37
65
9
8
12
100
27
10
67
21
34
80
50
39
45
19
49
55
36
26
105
66
53
54
106
17
83
4
98
16
88
108
77
82
6
35
25
42
60
24
28
75
59
97
109
3
101
102
61
70
58
110
23
81
18
56
85
92
89
5
73
44
103
62
33
71
79
64
63
11
99
14
51
40
91
15
29
20
57
48
31
94
7
84
95
107
13
22
72
47
43
38
30
104
32
93
69
96
78
52
46
68

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.06
14 0.42
16 0.09
18 0.18
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 0.18
3 -0.57
48 0.15
49 0.15
50 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 17 hydrophobe
1 3 acceptor
6 16 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
040A35BA00000001

> <PUBCHEM_MMFF94_ENERGY>
29.7609

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18413672418389718960
10411042 1 17907577283428418383
10669705 176 18272657853446699758
11135609 187 18195809570993278345
11211813 15 18188758467285083213
11315181 36 18040993007404413670
12633257 1 14997152201806506047
12895837 130 18261116274482449676
14251764 30 9942933686822640077
14251764 75 17838624357955277825
14598715 104 18059280068440290856
14919807 6 18268725939873459532
15183329 4 13470691443459035052
155225 5 18270120102636776008
15685185 35 18129951074735984937
16120349 189 18189608359275884165
17093844 174 18408882975592797226
18927931 339 11386363755420658786
20058555 10 18340487885089717160
21401589 2 18263936436672824937
22956985 138 16966901212585192035
23559900 14 18060411447870854368
23569914 2 15796495875775113949
270888 7 18265050224418789341
445580 37 18342185496772143524
4938544 92 18410292527776765758
5372103 7 17678719169550448389
57676310 108 17129839838618296437
59567204 34 18342175592092612716
60111433 81 12768331978930207439
6327066 14 18337668599361866629
6328613 192 18410292506797606152
636775 72 18338232786883423960
9981440 41 18335987454989904179

> <PUBCHEM_SHAPE_MULTIPOLES>
450.62
21.92
4.01
1.16
72.22
0.64
0.51
19.37
-2.43
-7.6
-0.97
-1.43
0.18
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
869.842

> <PUBCHEM_SHAPE_VOLUME>
275.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$