70555529
  -OEChem-04232417353D

 40 41  0     1  0  0  0  0  0999 V2000
    3.9595   -0.3089    2.4812 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -0.7017   -0.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    1.5226    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -4.0417    0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    0.6777    1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -3.2380   -0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845    2.8644   -1.4642 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0159    3.6732    0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    3.0907   -0.3645 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7832    1.4061    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    2.6716   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -1.7023    0.2252 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5456    1.0198    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.8987    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    0.4444    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    3.5505   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    3.1642   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -1.4744   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    0.2560   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872   -3.0616    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -0.6855    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816   -0.0707   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140   -1.9536    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408   -1.3387   -1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572   -2.2802   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -5.3826    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -1.6747    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    0.0390    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    4.5402   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790    3.8530   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887   -2.2077   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153   -0.4733   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -1.5459   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910    0.6538   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -2.6983    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -1.5925   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2373   -3.2674   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610   -6.0625    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -5.5966    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -5.5347   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  2  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
70555529

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.09
11 0.13
12 0.34
13 -0.15
14 0.08
15 0.63
16 -0.15
17 -0.15
19 0.08
2 -0.43
20 0.66
21 0.18
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
28 0.15
29 0.15
3 -0.17
30 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.43
5 -0.57
6 -0.57
7 -0.52
8 -0.52
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
6 10 11 13 14 16 17 rings
6 19 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0434978900000001

> <PUBCHEM_MMFF94_ENERGY>
81.7004

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.68

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17243885362536114657
11014199 57 18267028447400168210
11578080 2 17096069292095965868
116883 192 18411699928256302509
12156800 1 16332370504862778806
12422481 6 18057067777788012435
12553582 1 18337401525225759370
12788726 201 18333735744815929378
13083527 12 17902207225471870680
13122387 1 18411987987476107990
13583140 156 15482674550198862553
138480 1 16032393740948299390
14251757 5 18123498015301592686
16752209 62 18262235508578586130
17974551 9 16628865888645833682
19591789 44 18266467494848827297
20028762 73 18272087142261014941
20775438 99 17836887400192251149
20775530 9 18122907804699950735
21421861 104 17835539475760887139
23184049 29 18410293631488531704
23557571 272 18271516525400300912
23559900 14 18198341964417799986
238 59 16894833735341491546
3027735 51 18269829823071385015
314173 41 18193562395977993279
3298306 158 17759805845031426781
5265222 85 17689452490375634534
5309563 4 17834958950758767631
9709674 26 18270953545255936436

> <PUBCHEM_SHAPE_MULTIPOLES>
490.87
7.95
6.27
1.42
2.93
2.5
-0.27
5.96
-0.27
-7.19
0.82
1.54
0.17
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1037.667

> <PUBCHEM_SHAPE_VOLUME>
275.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$