6883
 OpenBabel05082101303D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -0.3544    2.3066    0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315   -0.8556   -1.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    0.2213    0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    0.4951    0.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -1.9162    0.7486 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7593   -1.2214   -0.8739 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2271   -0.3822    0.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -1.4247    1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.7717    0.6566 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1283   -0.8337    0.2353 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4644    1.4153   -0.8928 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7242    0.4725   -0.8711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6710    0.5026   -0.8159 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3063    0.6599    0.5112 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9267    2.0921    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -0.7599   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728    1.9946   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    0.7231   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    0.9242   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457   -0.0236    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    2.2793    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408    2.8089    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -1.7076   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -0.6309   -2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  6  0  0  0
 12 14  1  0  0  0  0
 12 18  1  6  0  0  0
 13 16  1  0  0  0  0
 13 19  1  6  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  4   5  -1   6  -1   9   1  10   1
M  END
>  <PUBCHEM_COMPOUND_CID>
6883

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
17
21
16
6
20
4
7
19
2
13
11
5
14
8
15
22
10
18
3
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 1.03
11 0.28
12 0.28
13 0.28
14 0.28
15 0.28
16 0.28
2 -0.56
3 -0.27
4 -0.27
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 1.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 1 11 12 14 15 rings
5 2 11 12 13 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
00001AE300000011

>  <PUBCHEM_MMFF94_ENERGY>
77.2202

>  <PUBCHEM_FEATURE_SELFOVERLAP>
41.135

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18202006529488964208
11471102 22 18131353007414970454
11769659 78 17822008692421827058
12202030 40 17750215032555956290
12251169 10 17846497062402820119
12824470 246 17532082809279251338
13299463 15 11314300668166615935
13571099 52 13038911044433185309
15375462 189 18341325691115874344
15775835 57 14476958978054602195
16945 1 17489585666752822084
17841504 4 18339924938776544497
17844478 74 18342174432277129252
18186145 218 11674883277302382974
20281407 28 18114183050946859379
21061003 4 18059564768240913016
21524375 3 10303817553216353060
22445834 79 17983573288902015087
228727 97 13190330253987486717
230 275 14619975810117767057
23382010 3 7853280991499273881
23557571 272 16443331101145655772
2748010 2 17557426475000658796
568465 68 18131354111147966130
81228 2 17983288227807623032
83771 10 18114183038051401610

>  <PUBCHEM_SHAPE_MULTIPOLES>
272.36
5.36
1.95
1.23
0.39
0.6
0.22
-3.29
-2.34
-0.4
-0.32
0.16
-0.2
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
570.821

>  <PUBCHEM_SHAPE_VOLUME>
154.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
