131751004
  -OEChem-03252311453D

 42 46  0     1  0  0  0  0  0999 V2000
    2.0169    1.2264    1.1159 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3425    0.5962   -1.9367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482    0.8046    0.1700 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9832    0.1662    0.9994 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0174    0.7057   -1.4008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0678    2.2638    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -0.8460   -1.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8378   -0.5064   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -1.0985    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    2.5070    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    0.2428    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    0.2945   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720    0.9133    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    0.1560   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -2.3012    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -0.1189    1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -0.2580   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165   -0.5650    1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -3.5523    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -0.6302    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361   -0.0377    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    1.6162   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    2.3892    1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    2.9646   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -1.7231   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   -1.3947   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -0.3120   -2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    2.8254   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    3.2993    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    1.0790   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538   -0.1041   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    0.2039    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    1.8016    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    0.3893   -2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552   -2.3916    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -0.0475    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -0.3022   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -0.8529    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -3.6681    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -3.6017   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -4.4131    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1845   -0.9684    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 15  2  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751004

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.81
10 0.27
11 -0.14
13 0.27
14 0.1
15 -0.29
16 -0.15
17 -0.15
18 -0.15
19 0.14
2 -0.87
20 -0.15
3 0.14
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
4 0.41
42 0.15
5 0.37
7 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
07DA5C5C00000001

> <PUBCHEM_MMFF94_ENERGY>
78.4467

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.727

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18121522372936116979
10863032 1 18264767653745272789
10948715 1 15912764028615308400
11067466 332 18333737935286153838
11578080 2 18043814186695377708
11582403 64 15661600362388976957
12202030 40 17968654913251976707
12326174 3 18272649064836004840
12423570 1 15518772883007354268
12808571 1 16773800337084797964
13140716 1 18125995216033298112
13538477 17 16271636905891446845
13583140 156 18269014071675042833
14787075 74 18270130131352990436
14817 1 16754674594360216220
16945 1 18412258467172620848
1813 80 17631193925821324356
18981168 100 14763764339865475082
19049666 15 18189041024208364733
21452121 199 18117828907309651442
21731516 1 18199469857226612107
23227448 37 17466517024319338876
23419403 2 16886606807295681754
23557571 272 17168137923518751261
23559900 14 17240751840470527650
23728640 28 16466135715076947171
2748010 2 16410710566565355732
296302 2 17749108919721747533
3797600 57 17271432814811529751
4175511 335 18260832587655434798
4340502 62 18127969918180730531
474 4 17557974328107559800
568465 68 18188782763065379833
77492 1 17275103989562815313
81228 2 16898745222524838186

> <PUBCHEM_SHAPE_MULTIPOLES>
401.63
5.44
2.45
1.67
4.28
1.34
-0.49
1.13
0.35
-2.36
0.89
0.35
-0.04
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.109

> <PUBCHEM_SHAPE_VOLUME>
208.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$