2814753
  -OEChem-09182618503D

 52 55  0     0  0  0  0  0  0999 V2000
   -3.4646    2.3740    0.4148 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -3.0611    0.3983 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065    0.3424   -1.6857 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    2.3452    1.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506    2.6365   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -4.1279   -0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -3.1123    1.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    1.4774   -0.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762    3.4274   -0.3085 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664    0.6068   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -0.2263   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641    1.4229    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249    0.6419   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    2.2924    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    1.9632   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    2.2294   -1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    2.1970    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    2.9357   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    2.7111   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431    2.6786    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    0.7174   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -1.5358   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -0.3810    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.1475    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -1.2824   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702   -2.7226    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -3.6349   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -2.7886    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837   -3.7011   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -3.2779   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534   -0.0488    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2336    1.2766   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -0.7800   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142   -0.9648    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    0.7428    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359    2.0547    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582    1.2769   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408   -0.0260   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    2.7978    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    3.0747   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137    2.0788   -2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    1.9966    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    2.9090   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    2.8717    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    3.7882   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159   -0.3464    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   -1.9664   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -2.3307    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -3.9589   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -2.4567    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -4.0805   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -3.3346   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2814753

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 1.5
13 0.37
14 0.37
15 0.1
16 -0.15
17 -0.15
18 0.2
19 -0.15
2 1.37
20 -0.15
21 -0.02
22 -0.06
23 -0.15
24 -0.01
25 -0.11
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.08
30 -0.15
4 -0.65
41 0.15
42 0.15
43 0.15
44 0.15
45 0.42
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.65
50 0.15
51 0.15
52 0.15
6 -0.65
7 -0.65
8 -0.84
9 -0.76

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 9 donor
5 3 21 22 23 25 rings
6 15 16 17 18 19 20 rings
6 24 26 27 28 29 30 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002AF32100000001

> <PUBCHEM_MMFF94_ENERGY>
73.0451

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.78

> <PUBCHEM_SHAPE_FINGERPRINT>
10864689 126 17186719421511133630
1100329 8 17762616196846681798
11513181 2 18130219337934006462
12156800 1 14446114399946215094
12422481 6 18118386377269593858
12633257 1 17477505555752480239
12712778 12 18120916550914292704
13122387 1 16608569762906008262
14251757 5 17830470723325661028
14363568 33 17691987963529694803
14725015 67 18049152568924628339
15297060 5 18201719535827529410
15927050 60 18341609270900827885
16067690 210 15983972614797698480
16120349 306 18410284792345714152
17093844 170 18410009927782380244
19930381 70 17257372942645740328
20764821 26 18049172351448703934
20775530 9 17473547326761239543
21585483 110 17903073331312588221
21796203 349 17258813337718212858
238918 7 18272090522236792150
25265897 201 17558858129229134199
3027735 51 18411695469906052373
338550 245 18262243197261032092
463206 1 18337676308965202264
5265222 85 18336559291046258820
6287921 2 17910944747724031722
6433294 58 18123189000798828972
653340 110 18340761658989002224

> <PUBCHEM_SHAPE_MULTIPOLES>
595.5
8.81
6.44
1.51
7.99
4.33
-0.01
-4.47
-0.13
-2.14
-0.33
-0.43
0.04
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1242.268

> <PUBCHEM_SHAPE_VOLUME>
337.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$