11472813
  -OEChem-05032422133D

 31 31  0     1  0  0  0  0  0999 V2000
    3.2456   -1.9053   -1.3427 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -3.3562    0.1782 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -2.3865   -1.0334 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -2.1792    1.1906 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -0.5384    1.5952 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -1.4931   -0.3586 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    2.0154    1.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    0.1516   -0.0090 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.1954    2.9166    0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324    1.7590   -0.7557 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.4765   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -1.0916    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    1.0631   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -0.4063    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -0.0842    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    1.6816   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -2.1895   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392    1.1210   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    2.0040   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    2.0234    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -1.0553    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165    1.4735   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -0.9675    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874   -1.3748    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    0.4940   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099    1.5866   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -1.3575    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015    2.4211   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282    2.9494   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    3.6224    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    2.9054   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 22  3  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 20  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11472813

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
40
23
34
28
26
22
27
25
9
19
21
24
16
37
10
35
39
8
36
2
31
20
33
1
38
12
11
15
29
17
5
6
30
13
18
32
4
14
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.34
10 -0.56
11 0.1
12 0.37
13 0.43
14 -0.15
15 -0.14
16 -0.15
17 1.02
18 0.07
19 -0.15
2 -0.34
20 0.57
21 1.16
22 0.48
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.37
31 0.37
4 -0.34
5 -0.34
6 -0.34
7 -0.57
8 -0.84
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 acceptor
1 7 acceptor
1 8 cation
1 9 donor
6 11 14 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00AF0FAD00000007

> <PUBCHEM_MMFF94_ENERGY>
54.5748

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18198339761337103793
10608611 8 18408601439959108205
1100329 8 16028444304182439979
11680986 33 18335703810579565157
12553582 1 17899151669778179323
12707595 3 18198914599834100230
12788726 201 16969421808531376722
13140716 1 18261672567505165489
13296908 3 18259989258089390003
13533116 47 18272649005308115697
13544592 145 18191022301064030389
14022347 108 17313672521061309405
14178342 30 18187925122674157369
14223421 5 18409735079259588898
14787075 74 17341812583795631305
14866123 147 16108108319287302154
15219456 202 18409450280089071277
15375358 24 18334005125386429741
16945 1 18116440438824311077
19049666 15 18337673018566754745
19784866 170 18335138743102005628
20645477 70 18201996595066026661
20681651 13 17989204884828928011
20832881 197 17834672699994766365
21033648 29 18055902445444436904
21524375 3 18128252496879347770
22182313 1 18187085049041450093
2334 1 18333454248475138695
23557571 272 18186810205019620685
23559900 14 18335979792403913012
2748010 2 18260831479690736789
3084891 72 16824454494447930396
458136 41 18270693085643408200
495365 180 18201140084087613985
5104073 3 18334579010637953705
6049 1 18334867069145186193
633830 44 18121481485306576877
7364860 26 18341888538016577756
81228 2 17967818215247825525
9709674 26 18409162178157067191
9925002 15 17112131296533662500

> <PUBCHEM_SHAPE_MULTIPOLES>
388.29
7.6
3.35
1.14
2.93
1.08
0.23
-2
0.41
-2.77
-0.15
-0.08
0.03
1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.662

> <PUBCHEM_SHAPE_VOLUME>
217.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$