67379648
  -OEChem-04192410373D

 46 48  0     0  0  0  0  0  0999 V2000
    2.3066   -0.9423    1.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -1.1926   -0.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528   -0.4001   -0.2912 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    1.9604   -0.1717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -0.1023   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    1.1933   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889    2.2226   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -1.6675   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -1.8421    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    0.6636   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    1.4792    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    0.3909   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    3.5328    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389    2.7976    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    3.8253    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   -0.4015    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -2.7280   -1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -2.7848    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    0.9308   -1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159   -0.6542    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    0.6782   -1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036   -0.1143   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   -3.9870   -2.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -2.6943    2.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -0.1638    2.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517   -2.0433   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287   -0.8521   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -1.0990    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357   -2.4114    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    0.6973    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    4.3553    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952    3.0227    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262    4.8573    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -2.4502   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -3.6108    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    1.5481   -2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486   -1.2713    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    1.0978   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645   -0.3113   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -4.3196   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535   -4.7081   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   -1.9009    3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -3.4180    2.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -0.7420    3.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232    0.7694    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    0.0534    3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 25  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  2  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 17 23  2  0  0  0  0
 17 34  1  0  0  0  0
 18 24  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67379648

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.36
10 0.62
11 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.29
18 -0.29
19 -0.15
2 -0.84
20 -0.15
21 -0.15
22 -0.15
23 -0.3
24 -0.3
25 0.28
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
5 0.41
7 0.31
8 0.51
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 23 hydrophobe
1 24 hydrophobe
3 2 3 5 cation
3 3 4 10 cation
6 12 16 19 20 21 22 rings
6 3 4 5 6 7 10 rings
6 6 7 11 13 14 15 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>
1

> <PUBCHEM_CONFORMER_ID>
040421C000000002

> <PUBCHEM_MMFF94_ENERGY>
100.57

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.768

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17972627414234978014
11578080 2 17489023889309798336
12160290 23 18336531755799362053
12553582 1 18194682789763168767
12714826 92 18059029357533293716
12788726 201 18408040727878580275
13140716 1 18339933713405734465
13583140 156 16878802499574554173
13681431 1 17691956485746089161
14114206 34 18114732862664069871
14844126 61 18413668024094843150
16752209 62 18411972559863396863
20028762 73 17989204846648866133
20101258 96 18124612021931866932
21524375 3 18194121807136851589
23419403 2 16679710815012527205
23558518 356 17824566264222563900
23559900 14 18059014961488953980
23598288 3 18265916789456634389
23728640 28 18341613685568084327
3380486 77 16665099220444711818
3411729 13 17761224215559226849
4340502 62 16444213935963437425
6438718 38 18341066163052878875
70251023 43 17908706472730992471
81228 2 18337659901910822969

> <PUBCHEM_SHAPE_MULTIPOLES>
493.68
7.23
4.58
2.13
8.82
0.12
0.81
0.98
-1.82
-6.95
-0.65
0.46
-2.42
-1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1065.027

> <PUBCHEM_SHAPE_VOLUME>
269.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$