41574
  -OEChem-05052412273D

 28 30  0     0  0  0  0  0  0999 V2000
   -2.6945   -2.6433    0.3346 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    2.2294    0.6808 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -0.7545    0.7811 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -1.9789   -0.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    1.4161    0.7391 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    1.2946   -0.3596 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -0.7447   -1.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -0.4294    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767    0.1028    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -0.0262    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -0.6756   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -1.9925    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -0.9676   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    1.3186    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -0.0327   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7935   -0.5589   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    1.7271   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106    0.7885   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    1.9271    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -1.2804    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    0.3829    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -2.8737    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780   -1.2778   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332    2.7761   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    1.1068   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    2.9886    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306   -0.2551   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -1.7352   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  2  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  2  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  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
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41574

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
24
6
3
30
17
27
4
13
14
5
28
29
18
23
21
7
20
10
19
11
9
22
8
15
12
2
25
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 -0.14
11 0.23
12 0.04
13 0.18
14 0.19
15 0.41
16 -0.15
17 -0.15
18 -0.15
19 0.47
2 -0.19
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
3 0.05
4 -0.57
5 -0.57
6 -0.62
7 -0.9
8 0.4
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 7 cation
1 7 donor
3 3 4 12 cation
3 3 5 9 cation
3 5 6 19 cation
5 3 4 9 11 12 rings
6 10 13 14 16 17 18 rings
6 5 6 9 11 15 19 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>
0000A26600000001

> <PUBCHEM_MMFF94_ENERGY>
42.3678

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.203

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18040990748219707853
10646746 165 18261387879866510876
10756046 5 18267299833524554671
10799339 124 8862944987197687621
10871710 139 15597505766551546680
11578080 2 16199855172954540281
11640471 11 16081355367616586377
12173636 292 18261661577063624373
12892183 10 10737283524303713885
13464514 151 18188776011624690570
14250199 8 18412263930371170685
14251745 187 18408881841320666832
14790565 3 18267300920964449757
16945 1 18340206293277769803
17357779 13 17977932816217607887
1813 80 13901907838270333114
18186145 218 18413114978283038210
19765921 60 17531235146154514915
19862831 5 18272367555515276189
200 152 17632296778379488665
20361792 2 15339111355947067833
20871999 31 18410564116176779647
21731516 1 15123787396688542667
221490 88 18341056319230520110
22393880 68 18410571777876137846
23402539 116 18336253656835413300
23402655 69 18338797797386984325
23557571 272 18189054372913927787
23559900 14 18413386523822881234
25 1 18261680250906219810
2748010 2 18123750017536789499
2838139 119 16806750532528711108
2871803 45 18339073899739363823
3082319 5 18341609274562675263
3323516 105 18342451599428087161
4028521 119 18187078447376094469
4280585 95 17480874026195588070
4371632 12 12889998941373083232
474 4 17313108540072514159
5262128 65 18059868246076956164
93112 12 18411417289153212695
9709674 26 18412541046019022279

> <PUBCHEM_SHAPE_MULTIPOLES>
360.7
7.47
2.44
1.1
1.97
0.34
0.03
-0.75
3.43
-0.73
-0.19
-0.18
-0.04
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.397

> <PUBCHEM_SHAPE_VOLUME>
195.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$