5703327
  -OEChem-09182618273D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.1752    4.5329    0.1249 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639   -2.4160   -0.4773 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -3.1418   -1.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -3.1157    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    2.0465   -0.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    2.3076    0.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -0.9679    2.7815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761    2.5977   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    0.7963   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    2.9041   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454    4.0169    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    0.9773   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774   -0.2993   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.0686   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -1.1364    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.4258   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -0.7342    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -1.4443   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097   -1.7526    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862   -1.5291   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863   -2.1076   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -1.0399    1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    1.9714    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    2.6099   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    4.7132   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    4.0148    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -0.4842   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    0.0813   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391   -0.4695    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -1.7209   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   -2.2693    2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867   -2.2599   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -0.9833   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -0.8490   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -2.9006   -0.0019 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  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 22  3  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  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 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5703327

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
10
8
14
2
5
16
4
3
7
15
6
9
11
12
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.29
10 0.24
11 0.23
12 0.17
13 -0.11
14 0.05
15 0.05
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 1.21
20 0.11
21 -0.15
22 0.49
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
35 0.15
4 -0.65
5 0.05
6 -0.57
7 -0.56
8 0.26
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 7 acceptor
3 5 6 10 cation
5 1 5 8 10 11 rings
5 5 6 9 10 12 rings
6 14 16 17 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0057069F00000001

> <PUBCHEM_MMFF94_ENERGY>
52.1748

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.772

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 8861217707343048085
107951 10 17032510780542141178
10906281 52 18044088192507779752
11578080 2 17917702526455852296
116883 192 18341603824254581693
12363563 72 18409164437347398678
12553582 1 18338245945919381494
12788726 201 18335423417771056698
13004483 165 18268690810117872870
13140716 1 18410853265447437433
13681431 1 18045225096199520748
13911987 19 17465686867238500140
14844126 61 18265321816765682850
14866123 147 18050842226523567219
15042514 8 18266180522092191277
15906896 17 18045232535077336448
16752209 62 18191580856970411119
16945 1 18053090727591411644
19591789 44 17476075722595296901
20028762 73 18129657479693289317
20567600 347 17472705719514562389
20626108 58 17770473616124401431
20645476 183 17755036202429411140
20645477 70 17979343493640868263
21524375 3 17541100866116558856
21731516 1 18337684086924407714
2255824 54 17547574133244796325
23184049 29 18410284818189149748
23419403 2 16670710183168697176
23557571 272 18270950264169577514
23598288 3 18045529455088954190
23728640 28 18049437046246905170
238 59 17255113970305450303
283562 15 18122356932590769716
3027735 51 18057596565123668631
3091708 16 9351699900166322645
352729 6 17977119967322507628
43471831 8 17258211865765360340
6138700 20 16321474061380370494
81228 2 18261385620487321128

> <PUBCHEM_SHAPE_MULTIPOLES>
433.77
6.02
5.34
1.51
7.24
0.47
0.75
-0.84
-0.87
-7.29
-0.44
0.01
-1.16
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.732

> <PUBCHEM_SHAPE_VOLUME>
246

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$