11383075
  -OEChem-04262423533D

 44 47  0     1  0  0  0  0  0999 V2000
    2.3738   -4.5984   -1.4851 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908   -1.6645    1.6071 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060    1.7577   -2.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    0.0498    2.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    1.3759    0.7310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    1.2938   -0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    1.1190   -2.2579 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    2.4760   -1.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3267    3.7706   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    1.5084   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959    3.5343    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    2.6343    1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    1.8135   -1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    0.1664    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -1.0849    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475    0.8772   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845   -1.6533    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -1.6970    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412    0.2218   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -2.8415   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -2.8853   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529   -0.1908   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -0.0038    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -3.4577   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1165   -0.8277   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586   -0.6409    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694   -1.0529    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    2.7726   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    4.3447   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    4.4000   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229    0.5388   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    1.9033   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190    4.4931    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    3.0688    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    3.1249    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    2.4478    2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -1.1807    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -1.2598    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915   -3.2872   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -3.3646   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1254   -0.0328   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    0.3046    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817   -1.1488   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -0.8166    2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11383075

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
14
5
12
6
17
26
32
15
28
10
18
37
36
3
24
33
11
23
35
29
38
19
34
31
30
7
2
13
9
4
21
27
25
8
22
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.19
10 0.3
12 0.3
13 0.3
14 0.54
15 0.09
16 0.46
17 -0.15
18 -0.15
19 0.05
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.19
25 -0.15
26 -0.15
27 0.19
3 -0.02
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.66
6 -0.57
7 -0.41
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00ADB12300000001

> <PUBCHEM_MMFF94_ENERGY>
56.3071

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17909262829941327880
11421498 54 18269294472251429048
114674 6 18260265261083087539
11595378 159 17560814246883700113
12035758 1 18270096004096556842
12156800 1 16617630941198968732
12422481 6 18045479053473623888
12712778 12 16818809631885369866
13135754 10 16983232881529981982
13402501 40 18187082858038722418
13533116 47 18339652230492535011
13583140 156 17703211976111389897
14251740 57 18262529203323232227
14251764 30 17915755175842204878
14363568 33 18342172255119009334
14863182 85 18337111267431435532
15003188 3 18113907052464973411
15422964 175 18267853996017320180
15664445 248 16733843015227428917
17138139 8 16907467055546980111
17974551 9 17557979542107985113
19734167 9 17626350740177937554
1979834 28 18337109085387303417
20645477 70 18041559260324471765
20771845 38 14530619462365130546
20775530 9 18267585702015919322
21197605 99 17611475520470241139
21315764 371 17700401757344642387
21344244 181 18197804256968412020
23428019 142 16250266385229986254
23466295 7 17333383298561531262
23559900 14 18186518800469107165
2818148 4 18053124838369109516
3117164 225 18268723710363997777
3737641 26 17985552152572344014
404807 14 17481983437996859071
49967989 163 16970276137546369710
5309563 4 18268706125834100678
6287921 2 18341615940436938247
6823239 73 18186803556246618842
7987 15 18262237711912522789
84936 31 18341042025289280225

> <PUBCHEM_SHAPE_MULTIPOLES>
514.42
9.3
4.79
1.98
14.89
1.12
0.11
6.28
3.41
-6.6
-1.26
0.34
-0.54
2.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1124.847

> <PUBCHEM_SHAPE_VOLUME>
279.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$