40139251
  -OEChem-04262409013D

 46 48  0     1  0  0  0  0  0999 V2000
    3.0197    1.7873   -1.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -0.7421   -1.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    0.1110    2.2188 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.8635    0.9253   -1.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524    0.3576    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    0.7266    2.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -0.6775    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    0.3388    1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -0.3442   -1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    1.6667    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.7646    3.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    1.8950   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.0134    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    1.2484    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -0.9304    1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095   -1.3730   -2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    0.8891   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -1.2898    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -0.3800   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812   -3.0223   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -2.7012   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596    3.2875   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    3.0625   -1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -2.0575   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732    0.4155    3.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296    1.8172    2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    2.4860    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -0.2291    4.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -1.6381    3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617   -1.1062    2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -2.3145    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    2.2208    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -1.6469    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -1.1476   -3.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -2.2916    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206   -4.0523   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -3.4817   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    3.9269   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    3.3114   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    3.7001   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    3.6469   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    3.6103   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    2.9785   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462   -2.1748   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -2.8235   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407   -2.1925   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 22  1  0  0  0  0
 13 20  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40139251

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
13
22
68
21
24
35
52
58
61
62
71
66
47
6
26
57
64
19
30
18
53
45
33
46
14
42
54
55
27
34
48
37
60
44
69
49
8
63
67
65
17
10
20
31
39
23
4
38
59
29
41
28
32
7
3
40
51
43
50
70
72
9
12
5
25
16
1
56
2
15
11
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 0.37
12 0.17
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 0.14
23 0.28
24 0.28
27 0.15
3 -0.84
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.62
5 0.1
6 0.51
8 -0.14
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 acceptor
6 4 5 7 9 10 12 rings
6 7 9 13 16 20 21 rings
6 8 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
026479F30000000D

> <PUBCHEM_MMFF94_ENERGY>
109.5246

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.558

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17534362045270085611
11578080 2 17988071300566710728
11640471 11 16373219655383577083
12156800 1 15597166425480197142
12173636 292 17385726859429235089
12363563 72 16200141093343551412
128993 33 15068623738592186276
14022347 108 17976784840384325607
14863182 85 15539497676685644031
15664445 248 17690543604951923853
17980427 23 17609454497659988872
18981168 100 15213292019650407320
21069387 34 16558168411728774128
21285901 2 17554566903244923591
21475661 188 12039052455014456743
21731516 1 16414644911190241378
23419403 2 16254494690511657712
23557571 272 18125693902803139641
238 59 17826792839460938380
2637199 183 17896883145045566241
298252 57 18120081785138821065
5262128 65 18116422820594260468
57527585 21 17607262131371344925
5845 1 14405186196293698849
70251023 43 18263931097184970003

> <PUBCHEM_SHAPE_MULTIPOLES>
472.21
6.8
3.37
2.56
6.07
0.49
1.71
-1.27
-4.14
-1.51
-2.08
-0.77
-0.15
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1023.386

> <PUBCHEM_SHAPE_VOLUME>
260.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$