2319
 OpenBabel05082101303D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -3.8153   -1.9022   -1.3433 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5563    0.0764   -0.8536 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926   -1.4025    0.7185 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    3.4607   -0.8670 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5750   -3.0191    1.1379 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8165    3.0904   -0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -1.4437    1.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    0.8793    0.4541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.6956   -0.4640 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9283   -1.8337    0.9373 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6186    0.8240   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331   -0.5703   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    0.4393    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    1.3961    1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -0.6654   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    1.3301   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -0.8975    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    1.3751    2.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -0.4390   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    0.8931   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -1.3344    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645   -2.0462   -1.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   -0.9061   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    1.0921   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.5609   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -1.3194   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -0.7906    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.7954    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    2.4208    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025    0.0863   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034   -0.4461   -2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.0201    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    0.3679    2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565    1.7667    3.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    1.5744   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -2.3663    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206   -2.8193   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -2.0940   -2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314   -2.2791   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  CHG  4   4  -1   5  -1   9   1  10   1
M  END
>  <PUBCHEM_COMPOUND_CID>
2319

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 0.91
11 0.37
13 0.1
14 0.37
16 0.13
17 0.13
19 -0.14
2 -0.34
20 -0.15
21 -0.15
23 1.16
3 -0.34
35 0.15
36 0.15
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.84
9 0.91

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 22 hydrophobe
1 4 acceptor
1 4 anion
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
1 8 cation
6 13 16 17 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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>
0000090F00000005

>  <PUBCHEM_MMFF94_ENERGY>
108.2432

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.835

>  <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18343011216550938183
10756046 5 17902516991197479014
10906281 52 18120100734730203032
10967382 1 18045772640337229865
12035759 4 18115031792477470724
12553582 1 18334852818934321515
12954195 1 18125449609279319188
13009979 54 17680131998657078570
13134695 92 17632303431278828552
13140716 1 17756696804437072713
14022347 108 18114739434006256601
14790565 3 18261120728733294645
15210252 30 17749104491494863389
15848702 151 17846218881697966415
16752209 62 18262525780260501858
16945 1 18120363255551408840
18186145 218 18340482378577172715
19784866 140 18335147457437597127
20600515 1 18191005997115395976
20832881 197 18060149712310582650
20905425 154 18267580196073353566
22182313 1 18340185445501629781
22907989 373 17758165554556617822
2334 1 18262501633806281003
23352939 185 18270420368068623364
23419403 2 17774990268452426072
23493267 7 16950286234325415699
23526113 38 18340210811841834304
23557571 272 18341040844711448128
23559900 14 18197781214274163464
2748010 2 18193248893777971685
2838139 119 14851891395634474126
3060560 45 18116980281743040175
3286 77 17489591181474843268
463206 1 18060145323282106214
484985 159 17055301500812620310
633830 44 18335977683711796175

>  <PUBCHEM_SHAPE_MULTIPOLES>
413.09
7.2
3.14
1.73
0.39
1.39
0.83
-5.6
-4.49
0
-0.16
1.16
0.24
1.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
862.518

>  <PUBCHEM_SHAPE_VOLUME>
235.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
