16760239
  -OEChem-04252401493D

 28 28  0     0  0  0  0  0  0999 V2000
   -5.3104    0.9124   -0.4924 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995   -1.2037   -0.8526 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1385   -0.4596    1.1859 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469   -1.5951   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944   -2.0823    0.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    0.6257    0.1093 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261    1.4810    0.2482 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3781    0.4277    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392    0.0357   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    1.4524   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203   -0.7930    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    1.2565   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -0.9890    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152   -0.1737   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687   -0.2647   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    0.0746    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -0.9075   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -0.3921   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    2.5948    0.4112 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8062    2.4079   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -1.6012    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336    2.0663   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -1.9399    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    1.6015    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    0.0863    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778    0.3136   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448   -1.2295   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -2.1200   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  3  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  2   7   1  19  -1
M  END
> <PUBCHEM_COMPOUND_CID>
16760239

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
18
7
21
40
6
36
5
29
17
3
25
32
28
35
2
16
11
10
12
37
8
31
9
39
4
38
15
14
44
41
22
30
33
43
13
23
27
34
19
45
24
26
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 1.16
15 0.18
16 0.14
17 0.49
18 0.06
19 -0.37
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
28 0.45
3 -0.34
4 -0.53
5 -0.57
6 -0.6
7 0.24
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 donor
1 5 acceptor
1 6 cation
1 6 donor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
00FFBDAF00000001

> <PUBCHEM_MMFF94_ENERGY>
46.5028

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.408

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18113907039690769552
10912923 1 17775569766698034769
10968037 39 18260834799547631742
12236239 1 16988846081483958776
12403259 226 18263355898559644972
12403259 415 18187358818256495012
12616971 3 17847056692346645452
13081056 2 18409166619121868892
13167823 11 18272085006744357935
13288520 33 18411702058564953285
13533116 47 18413671318308171216
13675066 3 18040719194717281049
13955234 65 18342172306711494920
1420 363 18260272949142683483
14528608 73 18341612658991785892
15196674 1 18410572911710288031
15375358 24 18260829336459890643
15880784 105 18202284744717365963
15961568 22 17240767345598509636
17834072 33 18272650177174447407
17844677 252 18413112753458810897
200 152 18131348592156876771
20645477 70 18272091595830552678
21267235 1 18410865343127660142
221357 26 18411419480098476956
23402539 116 18409725149822734447
23557571 272 17531245011177695645
23559900 14 18335419105993091744
239999 70 18343586244357823550
2871803 45 18187643583283363338
29717793 49 17703792500490464756
351380 180 18410008823580152646
3545911 37 18335984250875306732
4214541 1 18338797818919823405
465052 167 18272938198351652718
5104073 3 18408886226429464449
5374978 207 18334852835966647328
542803 24 17313106341017648846
69090 78 18411416228386240583
7495541 125 17489299832457983706
77779 3 18411699885142923689
9709674 26 18334297616553360587
9971528 1 18113053857074784596

> <PUBCHEM_SHAPE_MULTIPOLES>
347.49
12.98
1.87
0.76
1.16
0.61
-0.02
-1.49
0.95
-2.04
-0.11
0.29
-0.03
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.192

> <PUBCHEM_SHAPE_VOLUME>
196.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$