1922
  -OEChem-04262414533D

 31 33  0     0  0  0  0  0  0999 V2000
    2.1203   -2.7221    0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    1.3743   -0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643    1.4030   -0.1127 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -0.6828    0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799   -1.0981    0.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    1.1241   -0.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -0.7167    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    0.6468   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    0.0451   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -1.4985    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    0.7537   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    0.0123   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    2.8542   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -1.3697    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    1.0880    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474   -1.0947   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883    1.0566    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420   -1.1258   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3623   -0.0501    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -2.0465    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    3.3072   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    3.2527    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    3.1098   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -2.4535    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1313   -0.9884    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328   -1.1331   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883    1.9592    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170   -1.9436   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495    1.8937    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674   -1.9861   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481   -0.0743    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1922

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.71
11 0.69
12 0.05
13 0.3
14 0.3
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.27
27 0.15
28 0.15
29 0.15
3 -0.42
30 0.15
31 0.15
4 -0.42
5 0.03
6 -0.57
7 -0.24
8 0.29
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 5 donor
3 5 6 9 cation
5 5 6 7 8 9 rings
6 12 15 16 17 18 19 rings
6 3 4 7 8 10 11 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>
0000078200000001

> <PUBCHEM_MMFF94_ENERGY>
39.0065

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.635

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17977102354047092810
10616163 171 18271245040481214599
10967382 1 18409448107130882156
11471102 20 18408603669136571748
12107183 9 17693382140252885571
12236239 1 18202283606914801799
12670546 56 18131064944290899569
13140716 1 18263921219150040248
13167823 11 18343018908931589063
13760787 19 18273215317941095271
13862211 1 18335980857978022946
14251717 144 18409446998871304622
14341114 176 18411707582172490265
14528608 73 18411703222459003076
14790565 3 18119818151683884164
15196674 1 18411699889358535815
15442244 35 18268150855608888257
15536298 74 18342175570111003782
17492 89 18341615902146547967
17834072 33 18341893008966620191
18186145 218 17748821930170442115
18681886 176 18130782382618982314
19050596 39 18413389834862786707
200 152 18272649069616177875
20612939 158 18334579052880659940
20645477 70 18412826863018187486
21065198 48 18343304747758368913
21267235 1 18340214007023559551
21709351 56 18410849958565316957
221490 88 18335989777991879675
2255824 54 18408887364611316006
22646028 1 18344143696404751279
22854114 111 18410576210050206917
23402539 116 18343295938152755847
23402655 69 18413106160825975261
23557571 272 14620529903827688033
23558518 356 17538842894803855314
23559900 14 18411695508544641683
29717793 49 17988922241425622533
335352 9 18410856516711281022
33824 294 18334856117179346978
34797466 226 16630250315160460041
3545911 37 18410294731305919689
4214541 1 18412262809943687185
42630746 31 18411979183014073574
474 4 18261956365727159337
4990 188 17917440825671634404
5104073 3 18411419522594249211
542803 24 17418377987045448153
543358 83 18411986823286185033
602551 16 15553871317185108807
67856867 119 18270392914257748993
7364860 26 18412262856776818840
77779 3 18412546509528665447
8272917 22 18410860953481134326
84936 182 18056760055443840104
9709674 26 18410862074816303647
9971528 1 18411134732277506856
9981440 41 17474662227315581128

> <PUBCHEM_SHAPE_MULTIPOLES>
359.35
10.43
2.24
0.66
6.25
0.35
0
-0.63
-0.09
-2.15
0.04
0.25
0
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.063

> <PUBCHEM_SHAPE_VOLUME>
193.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$