679481
  -OEChem-06192423163D

 26 26  0     0  0  0  0  0  0999 V2000
    5.6652    0.2047    1.0708 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4027   -1.3685   -0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796    1.3450    0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.6984   -0.2313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -0.7496    0.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    0.3362   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -0.3878   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    1.3214   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -1.0110   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    0.9593   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -1.3730   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -0.1413   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795    0.1223    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974    0.6256   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4989   -0.5816    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    2.3749   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -1.8304   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    1.7863   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371   -2.4265    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    1.7007   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983   -1.7475    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508    1.7082   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    0.3268   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3098    0.1075   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475   -0.9525    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5300   -1.4223   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
679481

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
9
8
11
6
3
2
10
5
12
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
10 -0.15
11 -0.15
12 0.57
13 0.57
14 0.35
15 0.06
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.37
21 0.37
3 -0.57
4 -0.55
5 -0.55
6 0.12
7 0.12
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000A5E3900000001

> <PUBCHEM_MMFF94_ENERGY>
43.7974

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18341893000155003071
117890 112 17489309667753860480
12119455 92 17275103933596170524
12236239 1 17676486146816425408
13533116 47 14764355891061272654
13675066 3 18410577300876772651
13690532 89 18408606959171119813
13862211 1 18408318912873665515
14123238 8 18408324397251230677
15048467 5 14620798201702010553
15196674 1 18338801117533529263
15375358 24 18413111671232222630
17834072 33 18272651293834367309
17834076 25 18342177782646915260
18522853 276 18413108355496319120
187816 3 12247682681491494974
200 152 17989205936742169149
20510252 161 18200595795993973472
20645477 70 18271530788844779406
21267235 1 18409459084661388247
22485316 2 18272369776029341966
23402539 116 18343576356662476909
23402655 69 18271523105274432485
23557571 272 18339934710249376844
23559900 14 18342462543590190134
26918003 58 17821449075162541674
2916195 48 18060131055062352256
3545911 37 18341896290574809462
366044 4 18411419526889540367
42 15 18040151812489511490
42788 4 18410294717930459412
5104073 3 18339646620495315003
5374978 207 18409443696537222464
69090 78 18273213110001007022

> <PUBCHEM_SHAPE_MULTIPOLES>
288.86
11.65
1.31
0.71
1.96
0.03
-0.09
-0.36
-2.22
-0.28
0.06
0.55
-0.01
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.359

> <PUBCHEM_SHAPE_VOLUME>
167.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
