68832
  -OEChem-04242421103D

 31 34  0     0  0  0  0  0  0999 V2000
   -0.9542    1.7454    2.1179 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -4.2784   -0.1777 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    0.1912    0.1664 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    1.5537   -1.2869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157   -1.8004   -0.4558 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    2.0968   -0.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    1.4839    0.6785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421   -0.8819    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -0.7509   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    0.5555   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    1.3049   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979    1.4684   -1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    0.7378   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -2.1388    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    0.3370    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -3.2195    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654    1.2666    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    0.3592   -1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811   -3.0029   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063    1.4191    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724    0.5118   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098    1.0416    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325    2.3960   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    0.6599   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -2.3163    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -0.3796    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -4.1997    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -0.0531   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    1.8302    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9537    0.2182   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5538    1.1603    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 15  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68832

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
8
7
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.28
11 0.01
12 0.43
13 0.09
14 -0.15
15 0.04
16 -0.15
17 0.18
18 -0.15
19 0.49
2 -0.18
20 -0.15
21 -0.15
22 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.33
30 0.15
31 0.15
4 -0.7
5 -0.62
6 -0.34
7 -0.34
8 -0.02
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
3 3 6 11 cation
3 3 7 15 cation
5 3 6 7 11 15 rings
6 13 17 18 20 21 22 rings
6 5 8 9 14 16 19 rings
7 3 4 8 9 10 11 12 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>
1

> <PUBCHEM_CONFORMER_ID>
00010CE000000001

> <PUBCHEM_MMFF94_ENERGY>
74.5801

> <PUBCHEM_FEATURE_SELFOVERLAP>
43.169

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18412547625972314312
10090160 65 18410003317774821139
104564 63 17903926895600536982
10493431 412 18337105773830712092
1100329 8 18196087961328447265
11370993 70 18408881828514736985
11578080 2 16336446566434025156
11640471 11 18059019376050812713
12035758 1 18337664201800996618
12156800 1 17833232657669309523
12390115 104 18121790679933637092
12553582 1 17544760032356036991
12592029 89 18259705597043053369
12788726 201 17688604074677020886
13140716 1 18334570265915824354
13583140 156 16443887436495616671
14787075 74 18058440079641402933
15309172 13 18334858315944048741
16752209 62 18047479112411529222
16945 1 18261393304157076276
17138139 8 17840553176301923767
1813 80 17623861119187542918
19591789 44 18048874096720939982
19765921 60 18202566159564625433
20157964 124 18193552269479298885
204376 136 18335984250310843404
20510252 161 17907296903345555778
20600515 1 15236125981441769237
20642791 105 18047454897196133427
20645477 70 18115858599900050015
20715895 44 17191508902726001569
20739085 24 18117849802066888428
21524375 3 18272929423284716436
221357 26 10519703355028188451
2255824 54 18195533592693303023
23184049 59 18186796968041301180
23419403 2 16769292502867756403
23557571 272 17985837162043024862
23559900 14 17978504239929968465
25147074 1 17752199754883196564
283562 15 17832139803251364794
392239 28 18130223882288298283
427121 178 18272380766824213832
4340502 62 18411149030645427289
474 4 18411139104237690257
57527358 35 12164308579210981745
58807428 26 18334562556454621042
59755656 520 18413109480814518324
633830 44 18130514045762691973
6438718 38 17841727492910973823
7097593 13 17407687207797403875
81228 2 17759821616072047398

> <PUBCHEM_SHAPE_MULTIPOLES>
431.58
6.54
3.82
1.43
2.53
5.67
0.18
-4.49
0.96
-1.08
0.26
0.39
-0.91
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
948.111

> <PUBCHEM_SHAPE_VOLUME>
232.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$