8256844
  -OEChem-04202405373D

 43 46  0     0  0  0  0  0  0999 V2000
    3.0435    1.3867   -1.4208 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627    0.7868    2.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296    3.4213   -0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -1.4081    1.8562 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -0.5373   -0.8109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    1.7508   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    0.3241    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -2.3376    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -1.8889   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -0.0685    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    2.4916   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274    2.2456   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    1.9831   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    1.2928   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618   -3.6866    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -2.8183   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    1.9060    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -4.6028    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -4.1695   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057    1.0119   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061    1.3397    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896    1.0986    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532    0.6255   -1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.4069   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552    0.2014    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -0.2716   -1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698   -0.4836   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    3.5494   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -1.7362    2.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875   -4.0317    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -2.4953   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563    2.2345    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -5.6541    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -4.8838   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452    1.1828    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    1.6297    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    0.7857   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547   -0.5552   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    0.2271   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149    1.0662   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    0.0363    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412   -0.8054   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6993   -1.1824   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 26  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8256844

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
21
34
12
31
13
26
35
27
6
9
17
16
32
29
20
2
18
33
28
10
24
11
7
30
14
4
22
19
3
25
15
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.08
10 0.63
11 -0.11
12 0.47
13 -0.01
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 -0.15
26 -0.15
27 -0.15
28 0.15
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.55
41 0.15
42 0.15
43 0.15
5 -0.63
6 0.03
7 0.44
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 13 17 20 21 rings
6 14 22 23 25 26 27 rings
6 4 5 7 8 9 10 rings
6 8 9 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
007DFD4C00000001

> <PUBCHEM_MMFF94_ENERGY>
85.4953

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 8934731029042062463
10930396 42 14955732950033157633
11421498 54 18060430105693961545
11488393 25 18265335010314391794
12592029 89 18409449163513508768
12788726 201 17471286726786586962
13681431 1 17905879288822066862
13911987 19 18187927343378244893
15209289 33 18130226064084737197
19591789 44 18265611168342765527
20028762 73 18127135401582180943
20197701 30 18340479062371569370
20567600 347 18408044000359017999
20602899 9 18342469170202534000
21344244 181 18200316657252878543
22956985 138 18043244639524697946
23419403 2 17108521140456669280
23559900 14 17906150872747570819
3383291 50 18410855426776791186
404807 78 17318984498702732559
4280585 95 17398373244493129746
59755656 215 18334857178268468837
6138700 20 18338803295767893750
81228 2 17690544703925370904

> <PUBCHEM_SHAPE_MULTIPOLES>
537.8
7.92
4.83
1.69
0.73
6.76
-0.41
-4.9
1.79
1.27
0.53
-0.01
0.34
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1181.887

> <PUBCHEM_SHAPE_VOLUME>
290

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$