10404739
  -OEChem-05102413023D

 38 37  0     1  0  0  0  0  0999 V2000
   -2.0729    2.0211    0.8477 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.6502   -2.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -1.7121    0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953   -1.1479    2.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.8898    0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073   -0.3164    0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0602   -2.2702    0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764    4.2121    1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    0.0337   -0.2505 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3908    0.7259   -0.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261   -1.1167   -1.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    3.5149    0.2649 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.4891   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    0.0891   -0.9116 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6363    0.1749    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641    0.4143    0.2884 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4453    0.3224   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    1.4858   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -1.0058   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -0.9856    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327   -2.0971   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321   -1.5919    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    1.4931   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.2116   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658   -0.1564   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    0.8492    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -0.8551    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599    1.1275    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -0.2075    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    2.2092   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    1.5163   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1789    0.7572    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3188    1.6593   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -0.5046   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478   -2.9895   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6636   -2.3437   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997   -2.0582    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704   -0.0112    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 20  1  0  0  0  0
  4 37  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  1  0  0  0  0
  6 38  1  0  0  0  0
  7 22  2  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10404739

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
37
34
29
27
47
51
12
16
18
9
35
15
22
45
31
40
54
24
55
48
4
50
11
46
42
39
30
26
6
53
10
49
20
17
21
14
7
36
41
2
44
52
23
8
43
19
32
3
13
5
38
25
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.04
10 -0.99
11 -0.73
12 -0.03
14 0.36
15 0.06
16 0.33
17 0.57
18 0.23
19 0.57
2 -0.57
20 0.66
21 0.36
22 0.66
29 0.37
3 -0.57
32 0.36
33 0.36
34 0.37
37 0.5
38 0.5
4 -0.65
5 -0.57
6 -0.65
7 -0.57
8 -0.16
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 cation
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 4 5 20 anion
3 6 7 22 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
009EC38300000001

> <PUBCHEM_MMFF94_ENERGY>
28.0918

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.017

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17905604407353255680
12236239 1 18113618992912955388
12596602 18 18333730217462213704
12788726 201 18339093669252073213
12930653 34 18200314307979256895
13073987 5 18411975846251837112
13533116 47 18115026419763436156
13540713 4 17702120066116376597
13583140 156 17417512632840071830
14178342 30 18339366245040612420
17844677 252 18342460348825244732
19784866 240 17603587443157137823
200 152 17967809483162263239
20645477 70 16298662871943235094
20871999 31 8502361231337794708
21065198 48 18335139774547888180
22182313 1 17274273746409194492
23402539 116 18412822521291288255
23557571 272 17845949462958349420
23559900 14 17751920465844269004
25147074 1 18115042873572748772
312423 11 18187090555079007484
4409770 3 18411130309046826357
5104073 3 18338785729488660544
57724786 102 15266485370770238266
633830 44 12895068548843383884
7226269 152 18410855469435586157

> <PUBCHEM_SHAPE_MULTIPOLES>
395.59
14.86
3.15
1.32
12.72
3.57
-0.01
-8.05
4.14
-5.6
1.26
0.55
0.08
-1.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.186

> <PUBCHEM_SHAPE_VOLUME>
239.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$