3481617
  -OEChem-05042400403D

 45 47  0     0  0  0  0  0  0999 V2000
    2.3618   -1.5971   -0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059    1.2260   -2.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    0.8379    0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228   -0.7913   -0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -0.7096   -1.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203    0.1428    0.8792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264    2.0826    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    2.0473    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -2.0460   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122    0.8582   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    0.7560    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239   -1.4833   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422   -0.6725   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7374   -1.0388    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074    3.2857    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282    0.4790   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    3.2178    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -2.7648    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -1.8179   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    4.4563    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    4.4223    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280   -2.6696   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697   -1.8047    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -3.4242    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751   -2.9922    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -2.6760   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    1.3766   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577    1.0648    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355   -0.0016   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    0.0291    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919    3.3243    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    3.2405    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506   -3.7272    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070   -2.1656    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -2.9563    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904   -1.3163   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1092   -2.7676   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197   -1.1862   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -1.0237   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246    5.3943    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    5.3343    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -3.0110   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -1.4820    2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018   -4.3480    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065   -3.5805    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  2  0  0  0  0
 14 23  2  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3481617

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.36
11 0.43
12 0.12
13 0.57
14 0.18
15 -0.15
16 0.63
17 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
29 0.4
3 -0.87
30 0.37
31 0.15
32 0.15
39 0.37
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.55
6 -0.63
7 0.09
8 0.1
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
3 9 18 19 hydrophobe
6 12 14 22 23 24 25 rings
6 5 6 10 12 14 16 rings
6 7 8 15 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0035201100000001

> <PUBCHEM_MMFF94_ENERGY>
75.927

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.851

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17342362318583797767
107951 10 17621327835743415172
11036077 51 17833266420137683970
11056379 131 18196946465878417070
114674 6 17899974133981657194
11488393 25 18046338901858513152
12107183 9 18270700748260879307
12293681 25 18121186978839732277
12553582 1 18270689782439056780
12788726 201 18123457289930535353
12969540 37 17831584540835566731
13533116 47 17905617945296634995
13583140 156 17264980971433248059
138480 1 15240889362138910386
13911987 19 17612613510868563220
14844126 61 18265615377447581050
14863182 85 17108764579160548053
14866123 147 18339362938427510321
15250474 111 17973157341139870074
17859628 70 17834116720599069971
1813 80 18058467536987570468
18927931 339 18200031725560477198
20101258 96 18342461422055352968
20775530 9 18187645838120413114
21133410 38 16756370032838761979
21365058 27 16966621936082733844
21796203 349 17979110315592448178
23559900 14 18268140041255679441
23728640 28 17979634537487904280
3421961 26 18196093471866069985
3737641 26 18267311000656035852
4073 2 18052257298806439234
437815 12 18410008858272343583
445580 42 18192148200886353600
463206 1 18262241130744472914
484985 159 18336266721820264995
5309563 4 18412263973300160334
5364581 5 18056733500794699024
5486654 36 18337121128412492907
58260988 647 18198602510931982071
613672 6 18267561637656928002
7970288 3 18340490066363638206

> <PUBCHEM_SHAPE_MULTIPOLES>
482.83
10.49
5.92
1.45
17.41
5.44
-0.44
-17.12
0.16
-1.27
1.92
-1.31
-0.45
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1036.404

> <PUBCHEM_SHAPE_VOLUME>
264.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$