16923
  -OEChem-05112406453D

 68 71  0     1  0  0  0  0  0999 V2000
    1.0379    1.2486    1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -1.3234   -1.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    2.3963   -0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    0.4845    0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2087   -2.6335    1.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730   -1.3638    1.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9125   -2.2662   -0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2681   -0.3821   -1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.9465   -0.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480    1.6122    0.2977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6219    1.0986   -0.3909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7492   -0.4410   -0.1310 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9898    1.7293    0.6211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1638   -0.5638    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -1.2045   -0.5179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0260    3.1033    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -1.0328   -0.7078 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4677    3.1841    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    1.8562    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699    1.3046   -0.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2023    1.1998   -1.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546   -0.1888   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    1.6109    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851   -1.0075   -2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205   -2.4970   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3377    2.1684    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433   -0.7253    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    0.4781    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2050   -3.0213    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2925   -2.1660    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -0.5014    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7275   -0.3505   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7050   -1.4559    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0201   -1.2965   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    1.3696    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611    1.2908   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -0.5508    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -0.7432    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.0813   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -2.2267   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    3.6846    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    3.5080   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    3.8316   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    3.6517    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688    2.9168   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831    1.8112    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547    1.4270   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009    0.5477   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    1.0486   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164    2.2300   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765   -1.7881   -2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152   -1.1906   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -0.0485   -2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585   -3.1832   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    1.8978    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219   -0.5571   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2024    3.2105   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2894    1.8256   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152    2.1586    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0529   -0.1325    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -0.4718    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    0.6056    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338   -4.0789    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    0.6247    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729   -0.3533   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2853   -2.4340    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8956   -1.4324    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7664   -2.1462   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 55  1  0  0  0  0
  2 15  1  0  0  0  0
  2 56  1  0  0  0  0
  3 23  2  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  2  0  0  0  0
  7 34  1  0  0  0  0
  7 68  1  0  0  0  0
  8 34  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 29  2  0  0  0  0
 25 54  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 30  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 34  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16923

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
23
25
5
28
16
32
19
29
17
18
6
37
21
36
24
9
3
14
10
11
20
22
2
15
30
31
12
35
8
7
4
34
26
13
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
13 0.34
15 0.28
17 0.28
2 -0.68
20 0.14
22 -0.28
23 0.45
25 -0.29
27 -0.14
28 0.34
29 -0.14
3 -0.57
30 0.54
31 0.66
32 0.06
33 0.06
34 0.66
4 -0.43
5 -0.57
54 0.15
55 0.4
56 0.4
6 -0.57
60 0.15
63 0.15
68 0.5
7 -0.65
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 7 8 34 anion
5 9 10 13 16 18 rings
6 11 12 17 19 20 22 rings
6 17 22 25 27 29 30 rings
6 9 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000421B00000001

> <PUBCHEM_MMFF94_ENERGY>
102.8104

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.208

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18260831471739151038
10319926 262 18340757217924337649
11103572 155 18191021205927030274
11524674 6 16271918312433355644
117089 54 18262804110894514627
11756154 67 18409168796897342756
12166972 35 17894914078422935325
12422481 6 17632573863999895581
12643181 29 18412542076631955125
12758862 56 18341323435968199696
13690498 29 18113611287852643221
13782708 43 17095791205072277035
13911987 19 12540687133463842217
14420673 8 18411698803201503323
14856354 85 17967532389653853879
15183329 4 18114172030298213218
15510800 12 18059586754679954094
16120349 21 18341617005561993041
16992752 21 18411709768896867764
17492 89 18122619724611690667
17686467 74 18412257351557680280
18608769 82 18341892974971255438
21267235 1 18409450305916845512
23522609 53 18043558094843939764
23559900 14 18270387408120601920
23569917 315 18128813239605858071
25269216 80 15574709227786278915
2838139 119 9150879582147946618
3004659 81 18333446543894919824
335352 9 18339917135296124261
3383291 50 18336260236573201114
3504750 166 17917422203116029999
4107672 100 18040710320956574133
444769 64 18060697290860849319
4461854 278 17917996105516047062
474113 269 18198611328732241319
5104073 3 18272087249181764033
54039377 194 18409453596104627542
5470011 282 18040718074548858526
57527293 21 17416120809927979405
6138700 20 18413105048223658678
636775 8 18411144619856757374
9896288 288 18058172721732110545
999808 66 18342737425227878086

> <PUBCHEM_SHAPE_MULTIPOLES>
652.75
23.52
3.34
1.32
58.22
0.46
-0.31
-20.18
1.18
-3.12
0.6
-0.68
-0.33
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1392.159

> <PUBCHEM_SHAPE_VOLUME>
356.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$