3433
  -OEChem-04192422063D

 31 33  0     0  0  0  0  0  0999 V2000
    2.7703   -0.8474    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896   -2.6252   -0.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753   -1.2060    0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -0.3397   -0.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -1.9447    0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    1.5633    0.4141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    2.0011   -0.5411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    0.6506   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    0.3540    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    0.0264   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -1.7009   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -0.9676    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    2.5241   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    0.2231   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -3.3396    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883    3.9582    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    1.2839   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    0.8445    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674   -0.4581    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    0.9301   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411   -0.7734   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285    1.7210    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -3.4525    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -3.7943    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -3.8654   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    4.5695   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006    4.1834   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    4.2536    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    2.2560   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8945    1.4070    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045   -1.2046    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3433

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.28
10 0.48
11 0.69
12 0.71
13 0.01
14 -0.04
15 0.3
16 0.18
17 -0.15
18 -0.15
19 -0.01
2 -0.57
22 0.27
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.42
5 -0.42
6 0.03
7 -0.57
8 0.29
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00000D6900000001

> <PUBCHEM_MMFF94_ENERGY>
23.3526

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.712

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 16608851886654791668
11132069 177 18201162151618920871
11357001 24 18335975436979748000
11370993 70 18194391191548495952
12251169 10 18408601496115196026
12382932 28 18267590280640740078
12553582 1 18193291903438269959
12633257 1 18059580247097281290
13083527 12 17118314937006897495
13140716 1 18123196963583734843
14022347 108 17902833873868675495
14420673 8 17975688386794909594
14787075 74 17392762875053930512
15375462 189 17826521251208662690
16110190 28 17829585294681092482
16945 1 18338812181448548167
17780758 139 18045751604209705842
17804303 29 18267030466462006926
19049666 15 18128826239832415574
20388701 513 18412270565984600535
20510252 161 18342744004785427489
21421861 104 16896524788699683723
21524375 3 18055339245870552860
21650355 55 18265607873918187754
21731228 192 18195524800952997704
22112679 90 17980210995044795798
22445834 79 18040989644676733202
2334 1 17691702494418041087
23402539 116 18342728659405381615
23419403 2 17470134395687720887
23559900 14 18341348712040257364
2748010 2 18121241800123889391
350125 39 18123489188589332527
4072396 5 18407762547511304059
4340502 62 18120937205639443781
474 4 17764577725348476329
58807428 26 18263932033814531179
7097593 13 18188195504309265162
7364860 26 17258778123038473165
81228 2 18268450034482932463
84936 182 17478041657886784241
90316 7 18338799038774554921

> <PUBCHEM_SHAPE_MULTIPOLES>
353.48
5.91
3.75
1.02
5.58
1.18
-0.04
0.74
2.53
-4.01
0
0.5
-0.17
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.26

> <PUBCHEM_SHAPE_VOLUME>
192.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$