221178
  -OEChem-05251308193D

 47 48  0     1  0  0  0  0  0999 V2000
    3.6261   -2.0805    0.1488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    2.3742   -1.8657 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -0.9724   -2.5961 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    0.6272   -1.9482 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0014    0.3966    2.3057 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    3.1760    1.0446 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -2.3282    0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    1.6573    0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -3.0917   -0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616    1.0961    2.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -0.6850    0.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5351    1.1373   -0.7175 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0748   -0.9315    0.5073 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3442    0.2889   -0.1531 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4747    0.0315   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962    0.5034    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    1.5888    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -2.2445    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932    1.0484    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -3.5362    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    2.4203    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -3.4706    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973    3.0295    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670   -2.2974   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    1.9560   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1162   -2.2609    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310    2.5672   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -0.9455    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -0.0605   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -3.6501   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -4.3900    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    1.7693    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434    3.2197    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205   -3.3587    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204   -4.4122    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    3.6781   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502    3.6540    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392   -2.3726   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -1.3490    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583    1.2758    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772    1.3525   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813   -2.1507    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370   -1.4145   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6415   -3.1778    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0240    3.2289   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0073    1.7804   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1175    3.1478   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 18  2  0  0  0  0
 10 19  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  2  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
221178

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
47
79
77
36
33
88
70
44
143
140
145
91
101
126
65
37
149
99
111
67
116
136
85
23
13
94
151
108
89
150
115
16
50
15
138
14
73
11
63
83
153
8
20
28
121
123
25
146
69
68
75
59
125
135
22
148
24
110
78
127
87
103
105
42
49
21
43
3
4
62
147
39
38
32
51
82
104
106
30
118
80
74
141
131
6
93
130
56
100
9
114
152
17
124
128
57
46
54
120
137
5
97
134
113
132
18
133
31
35
72
66
102
144
41
129
60
55
84
19
92
96
27
86
142
61
48
2
98
26
139
107
81
12
64
119
122
53
10
34
58
45
109
29
71
90
117
7
52
76
95
112

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 -0.57
11 0.43
12 0.43
13 0.06
14 0.06
15 0.58
18 0.66
19 0.66
2 -0.29
20 0.28
21 0.28
3 -0.29
4 -0.29
5 -0.14
6 -0.14
7 -0.43
8 -0.43
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 acceptor
1 26 hydrophobe
1 27 hydrophobe
1 9 acceptor
7 11 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00035FFA00000001

> <PUBCHEM_MMFF94_ENERGY>
74.0252

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 18115592703107754139
108634 29 18343581833067733975
1100329 8 18050569542975821914
11370993 70 18265605499365742881
12035759 4 17972336263002300596
12293681 25 17487639432482662238
12553582 1 18194695975913998507
12788726 201 18118129288447087993
13140716 1 18267011766232461538
14178342 30 18409722933155522329
15210252 30 17610912566189658093
15219462 58 16590021418273067376
16752209 62 18337400429824729418
16945 1 18198614635449967226
17138139 8 17984955191067785437
21285901 2 18057057997868196599
21421861 104 18263638636082687466
22182313 1 17775293806802411724
23419403 2 17324312718632184664
23559900 14 18271802385259143288
238 59 18047207262540814361
25147074 1 17894630379423025272
3052486 1 18334293171256778390
3060560 45 18191307065753711037
338550 245 18334865978824853759
4340502 62 18200011959488036585
463206 1 18052542067267970857
6443956 14 16969143636357778961
7164475 11 18336548316982050955

> <PUBCHEM_SHAPE_MULTIPOLES>
543.39
8.62
4.74
1.89
9.82
1.58
-0.51
-1.73
-0.56
5.25
0.22
-1.9
-0.75
1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1076

> <PUBCHEM_SHAPE_VOLUME>
325.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$