5377686
  -OEChem-09042105253D

 35 38  0     0  0  0  0  0  0999 V2000
   -2.4076   -0.7212   -0.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    4.6649    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -2.5706    1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146    4.3333    0.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -1.4870   -0.0951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    2.1741   -0.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901   -0.1205   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    0.1639    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -1.0865    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -2.0971   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    0.8796   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.5082    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    0.5976   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116   -1.4519    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -3.4565   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381    2.4542    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -2.8072    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -3.7931   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120    1.3774   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -0.7828   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    0.4815   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    3.8680    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525   -2.1282   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -1.9816   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029    1.7799    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   -0.6946    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576   -4.2249   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075   -3.0920    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686   -4.8403   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    2.4573   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3569    0.7291   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083   -2.1179   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801   -2.8377   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    5.6164    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730   -3.4592    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  2 34  1  0  0  0  0
  3 23  1  0  0  0  0
  3 35  1  0  0  0  0
  4 22  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5377686

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
2
9
5
7
6
3
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.28
10 -0.15
11 0.36
12 -0.15
13 0.09
14 -0.15
15 -0.15
16 0.4
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.04
21 -0.15
22 0.63
23 0.46
24 0.27
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.15
31 0.15
34 0.5
35 0.4
4 -0.57
5 0.03
6 -0.62
7 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
1 6 acceptor
3 2 4 22 anion
5 1 13 19 20 21 rings
5 5 7 8 9 10 rings
6 6 7 8 11 12 16 rings
6 9 10 14 15 17 18 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>
3

> <PUBCHEM_CONFORMER_ID>
00520E9600000001

> <PUBCHEM_MMFF94_ENERGY>
44.2967

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.231

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17330808255795016066
10411042 1 18339078168610107159
10967382 1 18411134749357019390
11045515 52 18115873984072328436
11056379 131 17691976955861246838
11578080 2 16767553856945880440
12107183 9 18270133297339727425
12173636 292 16897643486135813772
12553582 1 18193831540362021027
12788726 201 17829612755883850322
12839892 36 17979054313260167785
12969540 37 18335136535409648935
13004483 165 17977655412273353019
13009979 54 17917442981634434401
13140716 1 18339924792504874931
138480 1 18411135827145968780
13955234 65 18268149936659863161
14347424 109 18267323065994826131
14787075 74 18187651280318737134
14790565 3 17257095290786041469
14844126 61 17615122183547613474
14863182 85 17756437319650875375
14866123 147 16969983663109713139
15042514 8 17690846657364365992
15230672 131 16248860110143300014
15352361 1 18338795594327510047
15927050 60 17836367421444303566
16087824 20 17690562983992985205
17492 89 18411134784054926475
19427546 20 17904775379965587758
19591789 44 17690001553908230158
20028762 73 17767963495386309422
20600515 1 18057047895682804653
20645477 70 18191572242004864103
20775438 99 17690224566566004261
21049683 271 18261126182993029508
21267235 1 18195534696679428079
21478907 32 17906449926798525065
21796203 349 18121250707554304634
221490 88 18408326609471066179
2255824 54 18340205301166691436
23366157 5 18187643656192416253
23557571 272 17624976033026692230
23559900 14 18410282623740267387
3091708 16 9214317030598936808
314173 41 18340212886226954103
335352 9 18267020549508711941
3421961 26 18411699898222868123
352729 6 17474102580312874204
4409770 3 17613995192814172181
458136 41 18050577527636081481
5104073 3 18341046311614180755
6442390 28 17618509126106164497
6443956 14 18337107869558364476
6669772 16 17981898746095260156
7164475 11 17905894674075656814
7364860 26 18410853308407952085
9709674 26 18335980956661965931
9777508 108 16684566447555709601
9981440 41 17906163306672975897

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
7.7
5.81
0.64
3.52
6.23
-0.03
-8.95
-0.1
-1.96
-0.48
0.17
-0.16
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
999.866

> <PUBCHEM_SHAPE_VOLUME>
230.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$