445040
  -OEChem-06042102423D

 28 29  0     1  0  0  0  0  0999 V2000
    3.1251   -0.0339   -1.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    1.7136    0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    2.4948   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    0.4015   -0.3234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -2.1510    0.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582   -1.1234    0.1909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326    1.2357    0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541   -0.2017    0.3471 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475   -0.5440   -0.4918 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5616    0.3788    0.5302 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3793   -0.7095   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -0.0813    1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    0.2014   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -1.0486    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -1.9619   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    1.4005   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125    0.0292    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -1.5284   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    0.4213    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -0.0204    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -1.1080    2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    0.5714    2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -2.8643   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -2.0374    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -0.0147   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    1.9868   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214    0.5620    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1173   -1.1399    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445040

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 0.28
11 0.17
13 0.4
14 0.41
15 0.16
16 0.69
17 0.55
2 -0.68
23 0.15
24 0.4
25 0.4
26 0.4
27 0.4
28 0.4
3 -0.57
4 -0.62
5 -0.62
6 -0.55
7 -0.66
8 -0.85
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
1 8 donor
3 5 6 14 cation
6 4 5 11 13 14 15 rings
6 6 7 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0006CA7000000001

> <PUBCHEM_MMFF94_ENERGY>
46.3891

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.078

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340204072774532597
10967382 1 18410295817478971543
11132069 177 18343579659592573483
11543360 7 15697988656976256183
12236239 1 17458346342711218486
12251169 10 18262224586993561314
12382932 28 18410013268760573419
12403259 226 18267018367216834820
13140716 1 18265334099986507635
13538477 17 17677340527507285570
13581323 91 18187638085925476754
13583140 156 16950831596403557733
16945 1 18409730655527877959
17846911 113 18410849967044364403
18186145 218 17988932123749757250
19786989 88 16702296850026547902
20510252 161 18342740689081386937
20559304 39 18187644674568929946
21069387 34 15140967218633235761
21486144 27 17203608211569856782
21501502 16 18120943797875549135
21524375 3 18411422765374184806
22854114 59 18272370867109186835
23048698 100 16588030112641774238
2334 1 17977671136243400311
23402539 116 18341037601546818607
23419403 2 16976122704594158295
23557571 272 17987805261775976582
23559900 14 18341897351241938094
2748010 2 18195253449277520159
4072396 5 18188195529936663355
43471831 8 18261110716932100707
474 4 15050583068158314634
5104073 3 18265902363320974347
5374978 207 18333447642641461873
537710 114 18334022708956243957
53812653 166 18343579646491439434
6333272 397 18411417332266493960
69090 78 17989484138822295615
7097593 13 17679563563819605778
7364860 26 18125721184441249958
77492 1 17458346351090208446
81228 2 18054783155101605742
90316 7 17749380417231382693

> <PUBCHEM_SHAPE_MULTIPOLES>
307.34
6.94
1.92
1.06
1.73
0.21
-0.14
1.03
-1.44
0.38
0.1
-1.4
0.01
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.729

> <PUBCHEM_SHAPE_VOLUME>
168

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
