22323
  -OEChem-04252422243D

 33 33  0     0  0  0  0  0  0999 V2000
   -2.8702   -2.8417    0.1134 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413   -1.2204   -0.2924 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -0.6345    0.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288    1.6814    0.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    0.2001   -0.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    0.3734   -1.9377 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    2.3015    0.5407 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -0.9157    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    0.2719    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -2.1931    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.9767    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -0.4178    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    1.6759    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -0.0289   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    1.3204    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -1.1139    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    0.9798   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283   -0.4150   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190   -1.1120   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    0.0810    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    1.1793   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244    0.4805    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184   -2.4375    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -3.0372    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -2.0977    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    2.6438    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -0.9828    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    2.7628    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489    1.5404   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    0.8295   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    0.2819   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    3.1445    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    2.2145    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  3  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22323

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
88
67
52
80
51
58
43
31
84
75
70
50
64
72
39
47
91
49
77
89
11
27
44
82
30
33
90
76
54
83
15
63
10
71
94
20
81
34
60
96
61
9
14
36
42
41
48
85
62
69
26
46
87
38
56
25
99
68
17
97
28
3
21
57
16
40
59
13
95
35
93
6
32
86
24
29
55
2
23
73
45
98
53
92
8
37
79
19
12
74
18
1
66
22
7
78
5
65

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
11 0.1
12 -0.15
13 -0.15
14 0.71
15 0.55
16 0.18
17 -0.15
18 0.18
2 -0.18
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.7
30 0.4
31 0.4
32 0.4
33 0.4
4 -0.55
5 -0.66
6 -0.85
7 -0.85
8 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0000573300000004

> <PUBCHEM_MMFF94_ENERGY>
58.1841

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18333731290908833419
10354089 29 12895352200819828518
10447042 23 18411691089340084662
10465860 250 18271523104931716392
10803635 8 18041269994334972159
11045977 3 18131062723982601488
12236239 1 18040998418798890666
12410352 35 18187921734298622842
12553582 1 18198366037719946049
12555020 224 18336817646413948887
12633257 1 18200609067685361507
13167823 11 18260830367399903554
13862211 1 18341049718504382063
14178342 30 17773328837051125192
14251752 14 17968088673875788013
14252887 29 17131841936784691820
15196674 1 18410855425921631714
15352361 1 18411980264855559626
15375358 24 17846500283649553772
17804303 29 18413111667069156505
17834072 32 9295282846101315466
17857418 61 18411416237160765575
18186145 218 14346086342578675708
200 152 18060697295329785537
20281475 54 18409172095041725436
20374829 77 18413388752831656541
20403669 9 18343588464402410351
20645477 70 18059298780974294341
21250096 35 18410291389573469770
21267235 1 18410863174348640755
221490 88 18264775543636924064
22485316 2 18408603639272286752
23402539 116 18341325609564399333
23403322 49 18410855447565117291
23557571 272 17916594129083902908
23559900 14 18340197596132967313
3004659 81 18259706670969623734
3286 77 18410008853497367405
4214541 1 18410011009507659177
4921388 177 16153720872313272411
5104073 3 18202008771984048353
559249 180 18189048712020431115
573450 72 18336826381670319744
5902787 121 18342178873315654224
59682541 52 14707469378962600139
633830 44 15647059273829757084
67856867 119 18188776179471936900
76465 3 18410852153056143393
9709674 26 18271815613748014911

> <PUBCHEM_SHAPE_MULTIPOLES>
349.27
12.15
2.41
0.9
4.97
0.75
0.32
5.67
-0.33
-0.73
-0.46
0.75
-0.05
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.036

> <PUBCHEM_SHAPE_VOLUME>
206.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$