146149764
  -OEChem-06142410133D

 45 48  0     0  0  0  0  0  0999 V2000
    5.8077    3.8611   -0.7119 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -0.6241    1.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -1.2589    1.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -1.8964   -0.7346 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047   -0.3207   -1.1951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4909   -1.3602   -0.1786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -0.7899    0.8810 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -2.2985   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -3.4544    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -3.3794   -1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -4.4645   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -1.0343   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454   -0.2346    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -1.4069    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -0.5313    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404   -1.0708   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    1.0480   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    0.6461   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.4636    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    2.2374    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    1.7103   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932    1.2661    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    2.5428   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    2.3230    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342    3.4974   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434    4.5292   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -3.5146    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -3.5215    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -3.4222   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -3.3456   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -5.3721   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760   -4.7468   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -1.9673   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    0.3693    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720   -1.2645    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -0.3361   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -1.9797   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886    0.9832   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573    1.2225   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905    2.0849    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    2.3122    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.8775   -2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.0875    2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    2.9804    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402    5.4444   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 25  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  3  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149764

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
112
107
83
52
103
98
101
119
53
62
111
63
16
90
57
13
82
22
24
117
44
21
47
70
28
30
75
84
69
61
114
43
100
67
19
37
14
120
17
109
97
88
115
74
51
32
12
108
35
34
80
113
105
6
89
39
40
91
65
20
116
29
49
102
93
85
86
36
87
81
54
4
77
96
11
55
8
45
64
99
60
72
23
7
42
59
15
25
118
106
78
3
95
94
10
121
104
27
68
48
18
9
110
33
26
5
41
92
31
76
38
79
2
66
56
58
46
71
73

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
12 0.32
13 0.23
14 0.57
15 0.09
16 0.06
17 0.09
18 0.23
19 0.14
2 -0.28
20 0.2
21 -0.15
22 -0.15
23 0.18
24 -0.15
25 -0.2
26 -0.18
3 -0.57
33 0.37
4 -0.65
42 0.15
43 0.15
44 0.15
45 0.18
5 -0.57
6 -0.21
7 -0.21
8 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 26 hydrophobe
1 3 acceptor
1 4 donor
4 8 9 10 11 rings
5 2 5 12 18 19 rings
6 18 19 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
08B6118400000001

> <PUBCHEM_MMFF94_ENERGY>
41.2778

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.565

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18131073774374245946
10917259 128 17832703849171637220
10928967 22 12103845636125826821
11386260 185 17837201585513215981
11405975 8 18119530930230374139
12422481 6 18115574955416579312
12549972 3 17679610877205965803
12633257 1 16153985875979814214
12758862 56 17614002889797104315
12769317 202 18131626794326362304
12788726 201 17616244128275587210
12895837 130 17685502340049767244
13673619 4 13985200182998708120
13878862 14 18047454640036179581
13944108 23 18122629353696954972
14068700 686 18410863166175664895
14790565 3 18338236080353154900
14848178 96 18268993094569679633
14910302 57 11311764031039423827
15163728 17 18411143571072197862
15198563 99 17623006115763692783
15357212 105 18196956400127950985
15961568 22 18260551142986361717
16988056 13 17980199691138986390
17844677 252 18265905657745778675
17868525 174 17832141628438437835
17980427 23 17606399006243549447
19053607 189 18410004425328861992
20238998 120 17835801894527147182
21033648 29 18055635264175798632
23559900 14 17983010055855987291
2838139 119 18412259579758996108
376196 1 18409731750734404890
4058900 60 18410019840229432554
44062 13 10087642598614118897
44317340 157 18127407853217366957
508180 173 17613170567746487555
5104073 3 18187930504938034467
5219985 13 18341611581128937924
550186 72 18265893734911192917
60123966 16 17983570806685212263
613672 6 11098120176317796777
633830 44 18190739731398692919
67856867 119 18339638936904856091
7808743 9 18122626312891004152
7970288 3 9510922361139720636
9841814 1 11746939772003334562

> <PUBCHEM_SHAPE_MULTIPOLES>
505.27
14.95
5.94
1.29
13.42
0.93
-0.18
19.56
-0.06
-0.71
1.97
-1.05
0.07
1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1063.518

> <PUBCHEM_SHAPE_VOLUME>
284.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
