439174
  -OEChem-06042102403D

 30 30  0     1  0  0  0  0  0999 V2000
    1.5536   -1.1549    0.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387    2.1052    0.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248    2.4352   -0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -2.6281    0.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.0532   -0.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136    0.4968    1.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   -0.4939   -0.5092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    1.0837   -0.2930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7093   -0.2805    0.1141 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3069    1.2499    0.1633 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1439    0.0347   -0.2443 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2569   -1.4118   -0.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5692    0.1081    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -0.0840    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -0.4072   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    1.2305   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -0.2897    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288    1.3876    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -0.0543   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264   -1.5361   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841    0.1380    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    0.9793   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162   -0.9067   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844    1.9977    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    2.6412   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142   -3.3545   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -1.8241    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2980   -0.2929   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001    0.2759   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -1.4384   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439174

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.68
23 0.37
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006B38600000001

> <PUBCHEM_MMFF94_ENERGY>
29.6789

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.96

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408323284859975671
10967382 1 18410292536224125622
11132069 177 18342450448139403610
11471102 20 18408599283769286348
11680986 33 18265617774244975536
12032990 46 18409733962631616214
124424 183 17894629253577240867
13140716 1 18265330797309709362
13380535 21 17973734858962319924
13690532 89 18410289207545518870
13862211 1 18410004412754695914
14115302 16 18040443217293694638
14251717 144 18411414029610690695
14911166 2 18408887351879557558
14993402 34 18409448089756042078
15848702 151 17775010029090423054
16945 1 18408889533364091574
18175812 5 17531246201273824855
18186145 218 18411422842741157317
18511873 20 18343302591067679262
193761 8 17833551571590646902
200 152 18201991149791131117
20201158 50 18261110755718181275
20510252 161 18272366422097948400
20511035 2 18055071231727075014
20645477 70 18335977657799625935
20671657 1 18191875732472400132
21029758 27 18187093836407589164
21501502 16 18049159161836161790
2334 1 17977667837745544054
23402539 116 18342448210751638406
23402655 69 18339910521225485877
23463225 33 18410012147684386220
23493267 7 17168139005897995465
23557571 272 14764635218074196139
23559900 14 18269562796860692668
2748010 2 18050292758361257030
3286 77 17417802976344026305
43471831 8 18191302676619303762
528886 8 18411412934167261339
53655031 270 18340207401379331889
63268167 104 18341331210090931345
7364860 26 18270398429454822688

> <PUBCHEM_SHAPE_MULTIPOLES>
268.5
6.52
2.06
0.76
1.78
0.13
-0.04
-0.85
0.35
-0.76
-0.04
0.41
0.05
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.134

> <PUBCHEM_SHAPE_VOLUME>
155.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
