10869644
  -OEChem-04202400143D

 34 36  0     0  0  0  0  0  0999 V2000
    0.6504   -2.4724    0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833   -1.1817   -0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978   -1.7112    0.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    0.8645   -0.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633    0.8164    0.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -0.1440    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    0.1067    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -0.6232    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017    0.6533   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -1.5626    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -0.8791   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    1.3278    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    0.5795    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346   -0.8211   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -0.6423   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066    1.5647    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    1.7455   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776    0.2751   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404    1.5576   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6933   -0.0435   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0510    0.5902   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025   -2.6380    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -1.8151   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    2.1073    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -1.4449   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    2.5209    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607   -1.8173    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    2.7511   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9528    0.1309   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975    2.4120   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431    1.7311    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2233    0.8126    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8274   -0.0956   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1059    1.5145   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 20  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10869644

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
4
2
1
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.63
11 -0.15
12 -0.15
13 0.12
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.57
21 0.06
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.37
4 -0.63
5 -0.55
6 0.36
7 0.09
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
6 3 4 6 8 9 10 rings
6 7 11 12 13 15 16 rings
6 8 9 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00A5DB8C00000003

> <PUBCHEM_MMFF94_ENERGY>
67.584

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18260265248356115811
10411042 1 17903916652932347826
10595046 47 18413108355422479057
10906281 52 18201454558120758763
10968037 39 18413389843668979621
12107183 9 17619633479629472425
12166972 35 18260269654877056588
12236239 1 18344146981622255077
12788726 201 17632300025986746817
12838862 33 18338218449797215288
13533116 47 16878213174373856496
13836976 161 18334581243857215454
14251764 18 18334573547697697040
14528608 73 18410856572535351541
14787075 74 18412262843997366811
15196674 1 18339924818290580736
16993438 75 17970354921902468227
17834072 33 18413669114905493815
18681886 176 18272646853544915722
19489759 90 15502373418276985821
200 152 18343299258415780561
20028762 73 18270396088756065054
20645477 70 18340770343212596470
21049683 118 17970327416762034488
21054139 6 18411131476576557511
21065198 48 18341615850078666321
21267235 1 18341620282537630542
221357 26 18202004309339297920
23402539 116 18271803553189405103
23559900 14 18340480175227425049
23622692 88 8502652610408597153
29717793 49 17988928846795251300
3004659 81 18410856547324723308
335352 9 18408609159101847446
34797466 226 16630530665552188360
350125 39 18411698781299600240
3545911 37 18408042913684637348
4073 2 17967820491121531027
42630746 31 18410294688303655198
4325135 7 18413107256037354605
4340502 62 17095243609674671467
4463277 17 18342175562212341089
474 4 18186808006334059644
474229 33 18410577305261787619
5104073 3 18337112254667090528
5486654 2 18341895203578928775
59755656 215 18409453561876810278
59755656 520 17748821947008147819
7495541 125 17346593105797377056
9981440 41 17403168691891896968

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
15.16
1.82
0.69
11.41
0.37
0.01
-2.85
-2.3
-1.12
0.17
0.11
-0.01
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.682

> <PUBCHEM_SHAPE_VOLUME>
216.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$