3582693
  -OEChem-06181319133D

 39 40  0     1  0  0  0  0  0999 V2000
   -3.6187   -4.8917    0.2131 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4259   -1.9871    0.8919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    3.6419    0.0569 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729    2.7084   -1.9111 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    3.3678   -0.9160 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    1.2869    2.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    2.1170    1.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    0.6616   -2.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    0.5562   -0.8892 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    0.8234    0.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -1.3508    0.5382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    1.4096   -0.0550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7918    2.7907   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    1.6327    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.7325   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026    0.5026   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.1165   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -1.3648   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    0.0393   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -0.8300    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -2.6574   -1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749   -2.6071    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -0.5432   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -1.4123    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753    1.5217    3.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -3.2974   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -1.2690    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    0.8311   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.7274    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128   -0.8645   -2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819    0.6059   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -0.9981    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024   -3.1539   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -3.0513    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884   -0.4221   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195   -1.9822    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774    2.5880    3.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    0.9329    3.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    1.2047    4.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 14  2  0  0  0  0
  8 16  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  0  0  0  0
 20 24  2  0  0  0  0
 20 32  1  0  0  0  0
 21 26  1  0  0  0  0
 21 33  1  0  0  0  0
 22 26  2  0  0  0  0
 22 34  1  0  0  0  0
 23 27  2  0  0  0  0
 23 35  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3582693

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
10 -0.73
11 -0.62
12 0.73
13 1.02
14 0.66
15 0.41
16 0.54
17 0.09
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 0.16
23 -0.15
24 -0.15
25 0.28
26 0.18
27 0.18
28 0.4
29 0.37
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.34
5 -0.34
6 -0.43
7 -0.57
8 -0.57
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 donor
1 7 acceptor
1 8 acceptor
1 9 donor
3 9 11 15 cation
6 11 15 18 21 22 26 rings
6 17 19 20 23 24 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0036AAE500000001

> <PUBCHEM_MMFF94_ENERGY>
75.0122

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.549

> <PUBCHEM_SHAPE_FINGERPRINT>
11552529 35 17988926648115172550
11578080 2 18339630248159915237
12107183 9 18195546989704316595
12363563 72 18339643467905345550
12523318 42 18267562668818285986
12549972 3 16484472498484986022
12553582 1 18334859462695256219
12788726 201 18190443992212612859
12824470 246 18265619951514027503
13004483 165 18339635741216631063
13533116 47 17333377195920113955
13544653 18 18129093605409055030
13583140 156 17844224265401489946
13631057 29 18411696625969933074
13911987 19 16958187518330749036
13955234 65 17329716930020678427
20600515 1 18201732777100744021
20681651 13 18268421348712841682
20775438 99 16894811732241001490
20775530 9 18123469642151587751
21033648 29 15265691484483713107
21049683 118 16769013922704187427
21452121 71 18335983168031819556
23419403 2 17557385999366290217
23559900 14 18337090346566589372
23728640 28 18117279155389569736
3027735 51 18269263582814702183
345986 75 17841454796994914475
376196 1 15334636115904909520
463206 1 18116149063732777386
5924683 9 18338227181544563534
59755656 520 17842275861223220840
7288768 16 17128747786141073784
7970288 3 18337106894934162926
81228 2 18129681724287406535
9981440 41 17616533956573097128

> <PUBCHEM_SHAPE_MULTIPOLES>
505.01
9.23
4.8
2.16
14.79
0.98
-1.57
11.55
-0.39
-6.47
-0.33
-0.8
-1.53
-1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1062.923

> <PUBCHEM_SHAPE_VOLUME>
285.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$