121841
  -OEChem-08092309373D

 56 56  0     0  0  0  0  0  0999 V2000
    0.3927    4.1413   -1.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695    0.3742   -1.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945   -0.4348   -1.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -4.0956   -1.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    1.9683   -1.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -0.2330   -1.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    0.1018   -1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -1.9027   -1.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    2.0437    0.9948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196    0.5470    1.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654   -0.5348    1.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -2.0328    1.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    1.6780    2.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711   -0.6894    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    0.7088    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -1.6520    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    1.5141    2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -2.5880    1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    2.6072    1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973   -1.4882    2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    2.9985    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    1.1361    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -1.1358    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -3.0016    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    2.9631   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    0.3463   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302   -0.4164   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -2.9234   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    1.2083    2.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    2.5801    2.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390   -0.4515    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -1.2237    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411   -1.1707    2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -2.5482    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011   -3.2609    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -3.2112    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -1.9584    2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -0.9624    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067    0.4829    2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    1.2314    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    3.2238    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    3.2890    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    1.9900    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    0.9990    2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    2.7389   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    4.0138    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412    2.1619   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003    1.1440    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -2.1832   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478   -1.0890    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -2.7819   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -4.0205    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    4.0954   -2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -0.1307   -2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    0.0230   -2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -4.0223   -2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 53  1  0  0  0  0
  2 26  1  0  0  0  0
  2 54  1  0  0  0  0
  3 27  1  0  0  0  0
  3 55  1  0  0  0  0
  4 28  1  0  0  0  0
  4 56  1  0  0  0  0
  5 25  2  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 28  2  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 26  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 28  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121841

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.65
10 -0.81
11 -0.81
12 -0.81
13 0.27
14 0.27
15 0.27
16 0.27
17 0.27
18 0.27
19 0.27
2 -0.65
20 0.27
21 0.33
22 0.33
23 0.33
24 0.33
25 0.66
26 0.66
27 0.66
28 0.66
3 -0.65
4 -0.65
5 -0.57
53 0.5
54 0.5
55 0.5
56 0.5
6 -0.57
7 -0.57
8 -0.57
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 cation
1 11 cation
1 12 cation
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
3 1 5 25 anion
3 2 6 26 anion
3 3 7 27 anion
3 4 8 28 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001DBF100000001

> <PUBCHEM_MMFF94_ENERGY>
66.0971

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.461

> <PUBCHEM_SHAPE_FINGERPRINT>
17492 54 18333724693870338575
17980427 23 16528298263190746473
18981168 100 17461433908410784666
20600515 1 17985797489266406110
20905425 154 17613968838947006417
238 59 18335128804900532511
2818148 4 17265851732221994454
3060560 45 18048558674169136745
35225 105 18193810709944461954
70251023 43 17477489703830063815

> <PUBCHEM_SHAPE_MULTIPOLES>
509.35
4.61
4.59
2.75
0.08
0.16
0.06
-0.05
1.45
-0.01
1.45
-0.05
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1010.424

> <PUBCHEM_SHAPE_VOLUME>
296.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
