49971
  -OEChem-03252314553D

 25 27  0     0  0  0  0  0  0999 V2000
   -0.5724    0.6200   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085   -1.6213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    1.0902   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.1844    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.2669   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -1.1212   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412   -0.4754    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565    1.8817   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    0.7625    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125   -1.7663    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    1.9772    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    0.4197   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    2.7481   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688    0.8983    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -2.8478    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    2.9358    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -1.4262    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408   -2.2997    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408   -2.2995   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338   -1.4247    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931    2.1919   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213    0.7839   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49971

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.33
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 0.41
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
23 0.15
24 0.4
25 0.4
3 -0.57
4 -0.9
5 0.14
6 0.11
7 0.23
8 -0.09
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 donor
3 1 2 5 cation
3 3 4 14 cation
5 1 2 5 6 7 rings
6 1 5 8 9 10 12 rings
6 3 6 7 11 14 15 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>
2

> <PUBCHEM_CONFORMER_ID>
0000C33300000001

> <PUBCHEM_MMFF94_ENERGY>
40.7561

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.687

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338795619954564148
10967382 1 18338797801713197189
11132069 177 18410569561414452593
11806522 49 18265330780209195015
12032990 46 18410299150484681243
12932764 1 17459471043879158231
13140716 1 18266179426675090571
13380535 21 18340778022234034001
13380535 76 18409166627870072090
14144814 61 18410292488826511178
14325111 11 18410856529701768448
14790565 3 15811457505929050857
15196674 1 18410575076083700326
15219456 202 18412546474651962431
15375462 6 18411981364346114439
15442244 35 18122060897362857818
15536298 74 18342176631495550558
15775835 57 18341618091940857288
16945 1 18338517550754745094
18186145 218 18271531879581355628
19591789 44 16172868055467213165
200 152 18272641377424800567
20510252 161 18343023298003011513
20871998 184 18201721756299234175
21267235 1 18410583859287000610
21501502 16 18338233769391191562
221490 88 18338807723441695946
2334 1 18410855438679705571
23402539 116 18339915030287129143
23402655 69 18269824334240402429
23463225 33 18335700490564206674
23557571 272 18201168718655376919
23559900 14 18198337348024639738
25610 137 18409732893406110711
2748010 2 18339080389075888199
2871803 45 18408598180411356943
3312278 4 18411700984897053745
335352 9 17978510827919066839
474 4 16952259948477558724
4990 188 18131082510997031206
5104073 3 18410855438727218298
53812653 166 18343578547301772984
57096353 35 18410011078184698110
7364860 26 18269554927831753174
8809292 202 18334864870328003499
9709674 26 18410579478631511238

> <PUBCHEM_SHAPE_MULTIPOLES>
288.77
6.38
2.1
0.59
1.65
0.1
0
0.27
0
-0.72
0
-0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.924

> <PUBCHEM_SHAPE_VOLUME>
152.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$