16188062
  -OEChem-04262418383D

 41 43  0     1  0  0  0  0  0999 V2000
   -4.9222    0.4910   -1.7204 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    1.9442    0.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769    0.8874    0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    2.9686    0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451    1.1376    2.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -1.2254   -0.7614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    0.6941    0.6994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6360    0.0142   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -2.0289   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663    0.7911   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648    2.0270    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -2.4341   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   -2.4213    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -3.6239    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    1.2881    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    1.1001    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -3.2315   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -3.2189    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951    1.6385   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    1.5212    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188    1.2301   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    1.6963    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    1.4053   -1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257   -4.4763    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184    1.8256   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.1471    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -1.5275   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -2.1323   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -2.1385    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -3.5383   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -3.5208    2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    1.5690    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    1.0492   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747    1.8752    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234    1.3557   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -3.8472    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -5.1200    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -5.1346   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155    0.8588   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    2.2933   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678    2.4794   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16188062

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.14
10 0.15
11 0.71
12 -0.15
13 -0.15
14 -0.14
15 0.09
16 0.63
17 -0.15
18 -0.15
19 -0.14
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.14
25 0.14
27 0.4
28 0.15
29 0.15
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.57
6 -0.6
7 0.7
8 -0.04
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
5 2 7 8 10 11 rings
6 15 19 20 21 22 23 rings
6 9 12 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00F7029E00000001

> <PUBCHEM_MMFF94_ENERGY>
69.8609

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18338245958767165654
11370993 70 18411419539927280556
11578080 2 17247006927866682913
11582403 64 15835864180714687058
12156800 1 15551302832427250822
12422481 6 17687987996268409570
12714826 92 17838074936973946888
12788726 201 17684655711241853142
13257819 37 18261956370312153975
133893 2 18192423070424921947
13540713 5 18057030317252210605
13941206 138 18334580183000669806
14022347 108 17472398320252565811
14251740 79 18200325436571569844
14251757 5 17904774619439650548
14659021 117 17695615648107136390
14713325 29 18116728497648530115
14840074 17 17970605443344411754
14955137 171 17192377546738299211
15163728 17 17895463718858412045
15439362 3 18189898599996158140
15463212 79 18190454046868488632
15664445 248 17333944053691602135
16752209 62 18121768689036125058
167882 2 18264208006584544846
17980427 23 17697575720472170935
1813 80 17548418103293724635
20567600 347 18411694396369963343
20600515 1 17120848791707191807
20642791 178 18054503609039152697
20645476 183 18115302426740389679
22907989 373 17902238041481787743
23366157 5 18118395147260560787
23419403 2 17610664888173482451
25147074 1 17914885458313623237
3027735 51 18268997664040751762
3298306 158 18413107247246946786
4015057 19 17059499676715399856
4409770 3 18123763203471750174
5265222 85 18267033932780007788
5282940 2 18339924796921512094
59755656 215 18339916143406579231
6443956 14 17763739893340440744
81228 2 17479445094691034811
9981440 41 18408884070287465539

> <PUBCHEM_SHAPE_MULTIPOLES>
487.9
8.49
5
1.63
2.89
7.06
-0.03
-9.8
3.87
0.76
-0.7
0.42
-0.2
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1052.395

> <PUBCHEM_SHAPE_VOLUME>
268.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$