40240
  -OEChem-04262414353D

 42 44  0     1  0  0  0  0  0999 V2000
    0.8599    0.9053   -2.4926 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -0.6462   -0.3812 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064   -2.2162    0.3991 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150   -3.7392    1.1497 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -1.7376    0.4955 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -3.2351   -0.9721 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    1.6336    1.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    2.5811    2.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    0.3993    2.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370    0.8807    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    1.7554    0.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    0.7384   -1.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6961   -1.7064   -0.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7077    0.4522   -0.2215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9841   -1.3494    0.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849   -0.0281   -0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    2.1319   -1.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7853    1.9254   -0.6527 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0253    1.7716    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    1.5079    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    1.3074   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    1.2397   -2.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199    1.1085   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    1.4030    1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787    0.3126   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979   -0.9464   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263   -0.6029   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -2.7535    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154   -3.0931    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    3.1730   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    2.8275   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    2.1821   -2.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    0.4364   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    0.1930   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    1.5089   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.6581    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307   -0.7138   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873   -1.3060   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    2.5558    3.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249   -3.3822   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2069   -3.7073    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374   -3.2117    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  2  0  0  0  0
  8 24  1  0  0  0  0
  8 39  1  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  2  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 25 26  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40240

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.45
10 -0.57
11 -0.39
12 -0.65
13 0.31
14 -0.34
15 -0.42
17 0.44
18 0.28
19 0.58
2 -0.29
20 0.12
21 -0.28
22 0.37
23 0.37
24 0.71
25 0.57
26 0.29
27 0.24
28 1.25
29 0.26
3 -0.46
34 0.37
39 0.5
4 -0.34
5 -0.34
6 -0.34
7 -0.57
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 12 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 13 14 27 cation
3 8 9 24 anion
4 11 17 18 19 rings
5 13 14 15 16 27 rings
6 1 11 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00009D3000000001

> <PUBCHEM_MMFF94_ENERGY>
58.5736

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.061

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 18271815639833998647
12596602 18 17917715686615155904
12633257 1 14764044762897029306
13140716 1 15984248772589584756
13533116 47 18342459265813017120
1361 2 17968383454503049788
14251751 18 18408886243841311783
14705955 166 14907905912068550386
15183329 4 18260550030821517861
15238133 3 11527948989274572216
15475509 35 18343578572770694971
15475509 8 17240766134306636949
15721738 202 18059576854516663722
20567600 247 18410570721498864015
20775530 9 18265317444225289614
21285901 2 17385439891268324910
21315764 119 18259700100038731301
23559900 14 18337103570966208893
25222932 49 17916018165047259511
2838139 119 9295289434897437787
33382 64 18409449189093655053
345986 75 18060414677680732651
3472631 163 9871749096216072589
3886686 26 17123125901520409942
392239 28 13326572917286111465
404807 14 17759525465282270395
4340502 62 18269829977685199048
439807 62 18113898213032303327
46194498 28 17385724733336086500
463206 1 18339640160717230174
465052 167 17917999403121858812
5326457 24 18408889533823131403

> <PUBCHEM_SHAPE_MULTIPOLES>
533.17
14.63
3.58
1.82
17.71
3.37
0.13
12.34
-0.34
-2.59
0.47
-0.55
-1.23
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1085.089

> <PUBCHEM_SHAPE_VOLUME>
312.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$