2314
  -OEChem-04232407473D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.7851   -1.1905    0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996   -0.1218   -0.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    0.2653    0.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -0.0458   -1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -0.7820    0.4682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661   -1.3682    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    0.1541    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    0.7643   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375   -1.9616    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -2.3128   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    0.8704    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    2.1245   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    2.2500    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    2.8735   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247   -0.1820   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -1.3375   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -2.1185    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -2.9104    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -1.2807    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -2.4826   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -1.8831   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -3.2748   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.6013   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    2.8545    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989    3.9479   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.8355    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -2.3984   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -0.8235   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.2191   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2314

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
9
18
22
17
11
2
15
20
25
12
19
10
16
7
4
3
23
26
8
6
24
5
13
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.78
16 0.3
2 -0.36
23 0.15
24 0.15
25 0.15
26 0.37
3 -0.23
4 -0.57
5 -0.73
6 0.56
7 0.08
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 donor
3 6 9 10 hydrophobe
5 1 2 6 7 8 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000090A00000001

> <PUBCHEM_MMFF94_ENERGY>
40.4089

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18338518513445215022
12500047 106 18122618354406385932
12524768 44 17759233390467898913
12553582 1 18267590280683152542
13140716 1 18411423933647318801
14115302 16 18186802452413832108
15279308 51 18056758956306134831
15669948 3 18263918852681082250
16752209 62 18191005838443893569
16945 1 18335691716083495929
17870717 6 18055648222308798254
19141452 34 18060419144673976207
20361792 2 18339361997228499727
20524608 308 18196369226046562356
20645476 183 17604711032635202001
20645477 70 17616235319344817479
20711985 344 18336814312922948865
20871998 184 18342740684743805702
20871998 22 18265897054203319121
20871999 31 18335132060053479781
21061003 4 17275385395941082960
21296965 67 18337674221210065875
22213442 358 18340483477920001840
23114952 82 17682657860207366725
2334 1 18120649386504945737
23402539 116 18198048205998465285
23557571 272 18343023259886589980
23559900 14 18197770013257463818
2748010 2 18192695955430448465
3071541 250 18190187977696622225
559249 180 17902787462900786178
7364860 26 17836929271316793977
81228 2 18409157792927373577
84936 182 8500728413499970879
8809292 202 18340204090265527752
9709674 26 18127129676395881214

> <PUBCHEM_SHAPE_MULTIPOLES>
300.81
5.82
2.89
0.98
7.4
1.16
-0.05
-4.5
-0.31
-1.85
-0.25
-0.22
-0.37
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.353

> <PUBCHEM_SHAPE_VOLUME>
168

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$