131802075
  -OEChem-06042102523D

 37 36  0     1  0  0  0  0  0999 V2000
    0.0035    0.0630   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -3.3792   -0.5418 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3991   -1.6411    0.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -0.8899    1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -0.5240    0.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427    0.4849   -1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    2.1633    0.0597 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2266    0.9208   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435   -0.2116   -0.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6278    2.3776    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.9808    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    3.3738   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -1.5942   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242   -2.2624   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -0.3334    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    0.0306   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.4470    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123   -0.1119   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174    1.2026   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    0.6506   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -0.2433    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    3.3718    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    2.3921   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    1.6666    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460    1.7980    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    2.9025    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051    1.1462    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    4.2503   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509    3.1828   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    3.5169   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039   -2.2825   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -1.5372   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    1.1208   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -0.4185   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -1.5332    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228    0.0299    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202   -0.2917    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
131802075

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.5
11 0.5
12 0.5
13 -0.11
14 0.91
15 0.66
16 0.06
17 0.06
18 0.66
2 -0.9
3 -0.9
37 0.5
4 -0.57
5 -0.65
6 -0.57
7 -1.01
8 0.5
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
3 2 3 14 anion
3 5 6 18 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
07DB23DB00000001

> <PUBCHEM_MMFF94_ENERGY>
43.8225

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.712

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17967810549300388226
11056379 131 18411427223766334350
11265709 11 18267025136428593863
11357001 24 18408886235235435599
11405975 8 18268430136327166290
12553582 1 18265884942448980371
13583140 156 17917134040932858330
15806764 133 17632580474545680520
1741750 31 18198904708365830344
17539 30 18341319072586966023
200 152 17895192263618318018
20300324 65 18334857255551161758
20600515 1 18057907877627898441
20645476 183 18192420884123492693
20645477 56 18342461387605878660
21202864 24 18342189830009250785
21426921 1 18410571790655278118
22094290 60 18412542137088668222
22224240 67 18057896753874209841
2297311 6 18342187703720987838
2306618 200 18202567271776350675
23081809 10 17822010901116484238
23380061 127 18409727365936305014
23402539 116 18337949090474827982
23557571 272 18059588974655546628
23598288 3 18342453768117339102
23598294 1 18411692175703053506
312423 11 18187659045629709972
5104073 3 18342166753529635058
573450 72 18262506019194919178
6049 1 17917418874194063424
633830 44 17023476235720541874
68521 5 18410290345854192831
77188 2 18050565437630022077
81228 2 18413108368723962855

> <PUBCHEM_SHAPE_MULTIPOLES>
330.23
9.14
3.33
1.07
17.18
0.12
0.13
-1.12
0.22
-6.42
-0.3
-0.19
0.16
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.544

> <PUBCHEM_SHAPE_VOLUME>
200.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
