54721225
  -OEChem-04232420513D

 43 44  0     1  0  0  0  0  0999 V2000
    3.4540    1.1594    1.3720 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8354    3.4853   -0.2684 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    2.2316   -0.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -2.6903    1.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    0.7559   -1.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    2.6777   -1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -1.9787    1.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -0.6654   -0.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -2.9738   -1.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842    0.1497    0.9571 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5374    0.2316    0.7677 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9510    1.6869    0.4782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4454   -1.2841    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101    0.7638   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -1.3611    1.2911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5321   -0.9637   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    0.2375   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    1.7943    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    2.6094    1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    1.9653   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -1.7057   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -2.4806   -1.3179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2159   -3.6449   -1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    0.7499    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -0.0935    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -2.0102    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -1.6023    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -0.7038    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -0.7712    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -1.8062   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -0.5151   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    1.2419   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    3.6569    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510    2.2748    2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    2.6580    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542   -2.7020    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -1.8172   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    1.4650   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -3.2818   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -4.2193   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -4.3270   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -2.1853   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -3.5057   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  1  0  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 31  1  0  0  0  0
  9 22  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54721225

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
13
12
8
7
14
11
2
10
4
3
6
9
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
10 0.14
11 0.3
12 0.28
14 -0.12
15 0.28
16 0.14
17 -0.06
18 0.58
2 -0.29
20 0.71
21 0.57
22 0.33
3 -0.43
31 0.37
36 0.4
38 0.45
4 -0.68
42 0.36
43 0.36
5 -0.53
6 -0.57
7 -0.57
8 -0.73
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0342FAC900000001

> <PUBCHEM_MMFF94_ENERGY>
53.2411

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17409666770776677339
10906281 52 18195521498418630720
12035759 4 15813682933831565133
12173636 292 16680381100915272294
12553582 1 18051702035752234018
12715332 25 17981893252721259696
12788726 201 17187004190258222586
13140716 1 18260830388985432331
13149001 5 18119238472336264637
13681431 1 18342175518887952928
15309172 13 17981046628145386632
16945 1 18058170711755760169
18915476 22 18341335590846706063
18981168 100 10881984782073386534
19591789 44 17981610682332495342
20600515 1 17613397127191938248
20645477 70 18340760516369608215
20905425 154 18260536844855077768
21285901 2 18260818303095115485
22182313 1 18259704527881039859
22802520 49 18335421240465107273
23114952 82 18409450267125158797
23557571 272 18113902679987785875
23558518 356 18264474106106532317
23559900 14 18187629290043568408
238 59 18195782228344345997
2748010 2 18260547848825222291
3060560 45 17978523257612462804
394222 165 11445666022918663109
465052 167 17174340500713570923
495365 180 17984392369447041609
59554788 248 18194955473210323674
633830 44 17200532984721229361
81228 2 17694218863979594944
84936 31 18059856177287114174
9709674 26 18335691728736022845
9925002 15 14157737333402308844

> <PUBCHEM_SHAPE_MULTIPOLES>
437.76
5.77
4.46
1.69
2.12
3.01
0.01
0.06
0.72
-3.76
-2.02
0.59
0.09
2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
893.308

> <PUBCHEM_SHAPE_VOLUME>
252.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$