68349852
  -OEChem-04232413243D

 35 37  0     1  0  0  0  0  0999 V2000
   -5.2882    0.2639    0.2381 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5518   -1.6041   -0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -1.2083   -0.3087 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -1.1746    1.4122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -0.3594    0.7083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0721    0.6828    1.1545 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3532    0.1887    0.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1424    2.1501    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    0.8600   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    0.0914    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719    2.4360   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    2.2897   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.9974   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414   -0.9455    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.4935    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -1.6788   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410   -0.2057    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -1.2824   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -1.0089    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    0.6346    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    0.9145    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    2.7193    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    2.5597    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    0.2657   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    0.9049   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855    3.4799   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    1.8279   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    2.6881   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    2.9169   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -2.0766   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    1.3349    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -2.5063   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -1.8196   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -0.6239    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383   -1.9179    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68349852

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
12
17
4
3
11
7
14
15
6
9
16
18
13
10
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.14
13 0.1
14 0.57
15 -0.15
16 -0.15
17 0.18
18 -0.15
2 -0.57
3 -0.87
30 0.4
31 0.15
32 0.15
33 0.15
34 0.37
35 0.37
4 -0.8
5 0.37
6 0.14
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 3 5 6 10 13 rings
6 10 13 15 16 17 18 rings
7 5 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0412EF9C00000001

> <PUBCHEM_MMFF94_ENERGY>
60.279

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.743

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18271804657550160687
10465860 71 17987254363458304052
10989021 7 18334579023259084652
11132069 177 18131346380264829507
11578080 2 18268123449307418208
116883 192 18340493244485677276
12236239 1 18410857668031632290
13134695 92 18113051653566651100
13140716 1 18200871906915032763
13675066 3 18343299279954050747
14115302 16 18201722872816482035
14181834 199 18261953071914485548
15375358 24 15267344020194177751
15852999 172 13542464301774898389
16945 1 18337404789268892673
1813 80 18261958444918494782
18186145 218 17458339775532266483
19422 9 18337673134937034015
200 152 17386000612339720538
20279233 1 15698004050128645039
20339313 130 18335423486458566618
20559304 39 18198903801990450890
20645476 183 18196660807049964807
21267235 1 18271253745904961639
21296965 67 18261387806931330992
21501502 16 18195527215088673303
22112679 90 18271260351585664736
2255824 54 18187645855553216930
232386 152 17774718757287703679
23402539 116 18341039731702897614
23419403 2 17979033272564108992
23463225 33 18342459239810961838
23557571 272 17489315139747910688
23558518 356 18048868895193862691
23559900 14 17346609598988966004
25 1 17752210736455267276
2748010 2 17627784537884560731
296302 2 14764342764760260387
34934 24 18340208612956060044
5104073 3 18271525403134898387
53812654 25 18272932730272416728
633830 44 17748823055694499249
7364860 26 18127968826652369544
7495541 125 17458354069346893267
74978 22 18263926703575590895
7832392 63 18267306619652289541
81228 2 18265339395886912040
84936 182 17981610681948036200
9981440 41 17474941511922170473

> <PUBCHEM_SHAPE_MULTIPOLES>
356.47
7.29
2.21
1.19
4.73
1
-0.01
-2.32
-0.18
-1.24
0.56
-0.5
0.11
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.212

> <PUBCHEM_SHAPE_VOLUME>
198.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$