2081
  -OEChem-04252409263D

 35 35  0     1  0  0  0  0  0999 V2000
    5.8949   -0.4031   -0.0641 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764    0.8097    0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -1.4644    0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769   -1.3016   -0.4311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    0.6748    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    0.1218   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402    2.0760    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -0.2255    1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -0.0099   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -0.3519    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -0.0418   -0.1548 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2399    1.0554   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -1.1935    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.9335   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612   -1.3154    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    0.8877   -1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -0.2519   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010    0.7697   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -0.8541   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    2.5469    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    2.7328    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959    2.0685    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   -1.2909    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.0293    2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749   -0.1116    2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279    0.4090    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    1.9809   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -2.0291    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555    1.7698   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -2.2454    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162    0.4761   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4675    1.0655   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601    1.8619   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114   -1.7151   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9636   -1.1181   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  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  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2081

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
30
33
51
57
15
77
45
75
46
12
60
54
32
24
68
69
35
55
64
25
73
52
41
8
56
27
50
19
39
23
66
61
4
34
43
11
78
20
49
81
28
26
3
38
17
65
18
31
16
79
37
71
48
74
7
72
5
22
14
76
36
42
2
13
9
21
62
70
44
6
53
80
67
40
58
47
59
29
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.66
11 0.33
12 -0.15
13 -0.15
14 -0.15
15 -0.15
17 0.18
2 -0.43
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
34 0.36
35 0.36
4 -0.99
5 0.28
6 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 cation
1 4 donor
3 5 7 8 hydrophobe
6 9 12 13 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000082100000001

> <PUBCHEM_MMFF94_ENERGY>
40.6577

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17703789206772950594
10922049 32 8358257059663187977
11045977 3 12319445611124975215
11315181 36 18333740113567873880
11401426 45 18113054935206118158
12236239 1 18342458136521156222
12500047 106 15864361276297674074
12815109 37 18343581832650794426
12916748 109 16588026814397171173
13214271 11 13686299037081515097
13533116 47 17386275507779773650
14787075 74 15123215676338173354
14943859 89 12829209979159896473
15375358 24 17167869672936027960
17834072 8 17894344463033373567
17844478 74 13614246940701861842
1798214 20 18411980256339335150
1813 80 16343712053202497433
18186145 218 16515682260413792613
18222031 100 16774068575088398717
187816 3 18113621183309411649
19010151 120 17988654003253580144
192875 21 18259992574136932592
19784866 170 8790613628134732719
200 152 18411981351687714996
20279233 1 17022913332811287786
20600515 1 17203060676111830961
20645477 56 11169919411357107358
20645477 70 18261394412507032526
20671657 53 18059578022499796425
20871999 31 18341045229767464657
21267235 1 18340779190649975806
23402539 116 18273215261726874497
23402655 69 18114180804710690348
23557571 272 17489030357873307048
23559900 14 18410853296013595880
26918003 58 18334858324808133930
293599 30 11097854094872827782
296302 2 17095533919625618428
347723 3 16008745788392205797
4214541 1 18259984873070199429
5283173 99 18261947445064664373
57005193 9 18408321081832260458
633830 44 16153427268058708527
69090 78 17967533488643086339
7495541 125 18270684311146639139

> <PUBCHEM_SHAPE_MULTIPOLES>
335
10.64
1.49
1.16
1.24
0.19
0.36
-2.22
-3.15
-0.19
0.14
-0.6
0.25
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.733

> <PUBCHEM_SHAPE_VOLUME>
197.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$