69367168
  -OEChem-04262402333D

 41 44  0     1  0  0  0  0  0999 V2000
   -3.5448   -1.8478   -2.9347 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1587   -2.0797    0.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102   -0.3465   -0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    0.2005    1.2801 N   0  3  2  0  0  0  0  0  0  0  0  0
    0.5647   -1.4267    1.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    2.3028    0.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    2.7803   -1.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    1.1190    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    0.7113    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -0.1199    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    0.9153    2.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -1.1050    1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -0.5267    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    1.5985   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461   -0.8806    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -0.7579   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953    0.2155    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    1.2144   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.0122   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    3.0681   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400   -1.0608   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -0.0872    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839   -0.7255   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -3.1862   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    0.0368    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    1.1539    3.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132    1.8622    2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763    0.2463    3.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -1.8303    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -1.0283   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    0.7072    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    1.8813   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    4.0209   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9309    0.1727    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009   -0.9553   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249   -4.0695    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809   -3.0035   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145   -3.3801   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7734    1.1260    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831   -0.4293    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6969   -0.3063   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 22  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
69367168

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
18
20
5
3
13
15
8
6
21
22
2
4
9
11
17
14
19
16
10
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.36
11 0.5
12 0.79
13 0.18
14 0.31
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.47
21 0.18
22 -0.15
23 -0.15
24 0.28
25 0.28
29 0.06
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.63
5 -0.63
6 -0.62
7 -0.62
8 0.67

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
3 4 5 12 cation
3 4 6 8 cation
3 6 7 20 cation
6 10 16 17 21 22 23 rings
6 4 5 8 9 12 13 rings
6 6 7 8 9 14 20 rings
6 9 13 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0422758000000001

> <PUBCHEM_MMFF94_ENERGY>
109.4348

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.969

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18115611312831723816
11578080 2 18058144190517928377
11796584 16 17346882264855832223
12236239 1 18201727257956933985
12422481 6 17838924546220022377
12553582 1 18408600361869439414
13009979 54 17917433193731066007
13140716 1 18044678605198971080
13911987 19 17750253507284632758
14251757 17 17023173903839342599
14294032 229 17488472867841931449
14787075 74 18059573654940049760
15163728 17 14418958584849384183
16945 1 18115893887277656616
17349148 13 18187079555715040152
17357779 13 18040999522790297148
1813 80 18341338794760518351
18186145 218 17677043663683715969
200 152 18410295808910239864
20511986 3 18060410343974626877
20600515 1 16056333820406154249
20626108 58 17559944601594122711
20645477 70 18041571324892705432
21285901 2 17676485021165703358
21452121 71 17703505609765540265
221357 26 18113610188921238333
2334 1 17613185239723717144
23402539 116 18408042896821285736
23419403 2 14572016152027375064
23557571 272 15482402958131674561
23559900 14 18115315608813179252
238 59 17752462494806224367
25 1 17748823042556390009
2748010 2 17684113626592951432
3009799 131 17894623786474529524
3323516 105 17895194467379230403
46194498 28 17458907170987823535
463206 1 18412544344470133278
57527295 17 17677590048143358207
602551 16 16630533942063219407
6913067 236 18339063948700676090
7164475 11 18191864527002412284
7808743 9 14273999010646029351
9981440 41 17117750896184777993

> <PUBCHEM_SHAPE_MULTIPOLES>
484.7
9.35
2.69
1.87
1.24
0.2
-0.07
-4.09
-2.5
1.23
-0.96
-1.86
-0.34
-2.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.895

> <PUBCHEM_SHAPE_VOLUME>
262.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$