9796450
  -OEChem-12232223543D

 42 41  0     1  0  0  0  0  0999 V2000
   -1.6363    0.9256   -2.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -2.2929    0.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -3.5555   -0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911   -1.3222    1.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565    0.4078    2.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -0.1868   -0.3838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727    3.0662   -0.2879 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    0.3388    0.8193 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568    0.9435   -0.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905    1.0348    1.8153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -1.1907   -1.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3817   -0.7398   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    1.7434   -0.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1877   -0.4294   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    1.8143   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    0.7949   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    0.0526   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764    0.4605   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -2.4768   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -0.1333    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    0.7449    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -1.3919   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    0.1541   -1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -1.5213   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    1.4508    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    0.3404    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.3217    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -0.1937    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760    2.2152   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    2.5156    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    0.9571   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099   -0.7268   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469    0.5692   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875   -0.2436   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    3.7440    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    3.0481   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426   -3.1210    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -1.6884    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2179    1.2665   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565    0.7788   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506    1.3529    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009    0.9367    2.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  1  0  0  0  0
  2 37  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  1  0  0  0  0
  4 38  1  0  0  0  0
  5 20  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  2  0  0  0  0
  9 21  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 21  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9796450

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.85
11 0.36
13 0.33
16 0.57
17 0.25
18 0.06
19 0.66
2 -0.65
20 0.66
21 0.55
28 0.37
3 -0.57
35 0.36
36 0.36
37 0.5
38 0.5
39 0.4
4 -0.65
40 0.4
41 0.4
42 0.4
5 -0.57
6 -0.73
7 -0.99
8 -0.7
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 9 donor
3 2 3 19 anion
3 4 5 20 anion
4 8 9 10 21 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00957B6200000001

> <PUBCHEM_MMFF94_ENERGY>
32.3489

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.146

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18192138507182928162
10692045 39 18129935656161821498
11132069 177 18261121755240300191
12403259 415 18339653226313121902
12596602 18 17313103055906244448
12760667 363 11530752696485926120
12839892 36 17821450148941652667
12892183 10 17968091967841351794
12930653 34 18265900146733051909
13583140 156 17385987477907593164
14081887 123 18264220136289535521
14178342 30 17825121315604241717
14251752 14 12895079483529497348
15183329 4 13614250265349777736
20374829 77 8862940576472282348
20567600 254 18340196415011355012
20645477 56 18413102884061197692
20871999 31 10663828472351338758
21069387 34 12901845925383880651
21202864 24 18339364166176662119
21401589 2 18131060567777046146
21756936 100 18342444955435245332
22224240 67 18342460352887882787
23198884 109 15339115753788149180
23559900 14 17900278411345807183
2838139 119 16702306745805199952
392239 28 18410017658280616001
474229 33 18410012152211540247
5104073 3 18118692023974008705
5283173 99 10735881642826464890
59755656 520 17989212551192700622

> <PUBCHEM_SHAPE_MULTIPOLES>
377.92
12.32
2.72
1.58
17.18
1.48
-0.23
-7.2
-6.68
-1.06
0.28
-0.63
-0.13
1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.874

> <PUBCHEM_SHAPE_VOLUME>
224.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$