4736
 OpenBabel05082101303D

 48 50  0  0  1  0  0  0  0  0999 V2000
    5.3898   -0.3219   -0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -0.3316    1.7793 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -1.2389   -0.3771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7022   -0.3098   -0.5435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6940    0.3795    0.8505 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1311   -2.1503    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    1.6228    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -0.2834   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -1.8040    1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    1.0793    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -2.1326   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250    0.6039   -1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    0.0056    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -0.7299   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    1.9215    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    0.1296   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562    1.4456    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -0.3472    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953    0.4697   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    0.0483   -2.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395    1.9438   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -0.9822   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -0.0374    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195   -2.0663    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -3.2081    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    2.0724    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905    2.3883    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -2.3347    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -2.2699    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -1.5549   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -2.9072   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -2.6486   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    1.1030   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    0.0191   -2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933    1.3757   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576   -0.5575    2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    1.0558    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -1.7467   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646    2.9400    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095    2.1098    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5111   -1.4062    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263    0.3970   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389    0.2965   -2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689   -1.0307   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    0.5533   -2.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415    2.1601   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030    2.5164   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964    2.3360    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 42  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  6  0  0  0
  5  7  1  0  0  0  0
  5 23  1  1  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4736

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
23
53
55
15
31
21
37
36
29
45
38
10
41
44
52
40
48
32
28
6
34
46
49
39
25
42
17
54
35
56
1
43
20
51
24
8
33
30
50
3
12
7
13
27
47
5
11
16
19
22
18
26
4
9
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 -0.14
13 0.41
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.29
19 -0.28
2 -0.81
20 0.14
21 0.14
3 0.14
38 0.15
39 0.15
40 0.15
41 0.15
42 0.45
5 0.27
7 0.14
8 -0.14
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 cation
3 19 20 21 hydrophobe
6 2 3 4 5 6 9 rings
6 3 4 5 7 8 10 rings
6 8 10 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000128000000035

>  <PUBCHEM_MMFF94_ENERGY>
148.0051

>  <PUBCHEM_FEATURE_SELFOVERLAP>
31.212

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17968089811498815523
10948715 1 18408038528628497203
12011746 2 18113899351229850212
12035759 4 17561360660637804007
12077114 3 17822014241556516491
12119455 92 18411417319350001990
121448 382 15626233420009440303
12236239 1 16988846076925344773
12403259 415 18261116309079344097
12500047 106 17749391494046692370
12592029 89 18202562856492233798
12670546 56 14562816602857324799
12969540 114 18334846242785458295
13132413 78 13767924620112094735
13464514 151 18263361383148408017
13583140 156 18114747134851093434
15309172 13 18130520703199260346
15375358 24 18409166640765426208
15848702 151 17274275937100627230
16945 1 17986977204955335178
17349148 13 17203615899550695758
18186145 218 18341621424898626697
192875 21 17561367296309814960
200 152 17704354368122494832
20600515 1 17386304119918313932
21033648 29 18187364363101550177
21330990 113 17530963574961120038
22393880 68 18058997433221016693
23402539 116 13901909977338139048
23493267 7 17095528404423484616
23557571 272 17530978985836508891
23559900 14 17603871057702820802
25 1 18336261262958705001
2748010 2 18127147474434004322
296302 2 17240486900753773235
5895379 119 17551778232461631745
59755656 215 18114181960806375627
633830 44 18409726244855070821
77492 1 16917076546343868731
9981440 41 16479057730046059472

>  <PUBCHEM_SHAPE_MULTIPOLES>
421.32
8.19
2.03
1.66
1.33
0.25
0.12
-2.87
2.41
0.34
-0.18
-1.6
0.44
0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
887.77

>  <PUBCHEM_SHAPE_VOLUME>
237.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
