3821171
  -OEChem-04242409523D

 32 34  0     0  0  0  0  0  0999 V2000
    4.7314   -1.7708    0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    0.5798    0.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -1.2020   -0.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733   -1.2294    0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    0.1167    0.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    0.4251    0.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -1.6020   -0.4004 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    0.5310   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214   -1.1115    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121   -0.6418   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791   -2.2081    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.0270    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    2.3666   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    1.6465    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    2.7693   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    1.5451    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722    0.4750    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -0.8645   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120   -0.8520    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883    0.8541    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    1.3645   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857   -1.4637    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -0.9055    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -0.9203   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682   -0.3747   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -3.0942    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -2.5079   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    2.9916   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    3.7588   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565    2.4644    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    1.2043    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579   -2.5717   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 31  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  3  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3821171

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
16
13
14
12
7
5
8
10
1
11
6
3
4
9
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.28
12 0.22
13 -0.15
14 0.09
15 -0.15
16 -0.11
17 0.12
18 0.62
19 0.69
2 -0.28
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.37
32 0.37
4 -0.57
5 -0.82
6 -0.54
7 -0.49
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 donor
5 2 12 13 14 15 rings
5 6 7 17 18 19 rings
6 1 5 8 9 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
003A4E7300000002

> <PUBCHEM_MMFF94_ENERGY>
45.1114

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.835

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18131067173705954511
10616163 171 18268430123083366894
11046707 91 18341049618918021152
11806522 49 18408324393484121784
12403259 327 15482665805719586574
12553582 1 18339067250966413782
12633257 1 15626215844718285251
12841375 25 18408882945063867460
13533116 47 18199748210352708553
13955234 65 18125161795005213513
14576447 43 18335423452673834626
14767858 380 18188507851790546132
15196674 1 18410855434358384033
15342816 4 18337962199241964582
15352361 1 18410292497353363018
15375462 189 18407761426081591784
15442244 35 18412546522245165137
15536298 74 18270678782954205496
17349148 13 17775283889622477983
17804303 29 18202282489690847393
1813 80 17821727238957188436
20261772 1 17988920080777913470
20281475 54 18410295774682734088
20291156 8 18410853248399436912
20388580 30 18334581265084495812
20403669 9 18342181050510730143
20645477 70 18189049953176230809
20871999 31 18115021909546927276
21250096 35 18412543206213544216
21267235 1 18411427210522586470
21634736 98 18409169935179305004
221490 88 18189905403118470403
2255824 54 18190744343555239484
22646028 28 18411700988880739098
22950370 63 18410016511397480754
23463225 33 18412545435660364421
235170 7 15864072048488736466
23559900 14 18340759438027141209
2871803 45 18260264136080801586
3004659 81 18186519878474041582
314173 41 18410016571627197822
335352 9 18411700951091528397
3421961 26 18411979208425577672
351380 3 18413671313781387599
4416823 128 18410572877139760940
46194498 28 17313383499668402221
465052 167 18340775935275924527
4921388 177 16009043816599923067
5104073 3 18343019973614026344
7364860 26 18198058277776129264
7970288 3 18409444756762051242
83771 10 18410011026798298136
8863177 126 17897178029385228339
9709674 26 18190743239906588275
9981440 41 17186713360637526961

> <PUBCHEM_SHAPE_MULTIPOLES>
352.59
10.21
2.6
0.72
3.04
0.87
-0.01
-7.03
0.43
-0.92
0.05
-0.22
-0.08
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
763.766

> <PUBCHEM_SHAPE_VOLUME>
193.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$