57230783
  -OEChem-04262406543D

 48 49  0     1  0  0  0  0  0999 V2000
    0.8763   -5.3951   -0.5035 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    2.0910    0.1899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    0.5709    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    0.3073    0.7529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2409    0.7804   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    1.7787    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    1.0988   -1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809    2.0952    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    2.2942   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    1.3413    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -1.1305    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    1.1951    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    2.2309   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -2.1248    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -1.4548   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -3.4433    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -2.7734   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -3.7676   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629    0.9743   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    3.3312   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -0.2965    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    0.4355    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    1.6289   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -0.1058   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    1.5815    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    2.6732    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141    0.2222   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410    1.3029   -2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162    2.9970    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349    1.2762    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2791    2.4515   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    3.2007   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    1.2903   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    2.3563    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    1.3242    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180    0.1872    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269    2.1610   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    3.2214    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -1.8855    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -0.7202   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -4.2079    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -3.0126   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924    0.0170   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7096    0.8800   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464    1.1029   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.1589    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    3.6073   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027    3.2334    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57230783

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
68
34
53
74
31
22
94
73
76
97
70
61
28
64
78
86
85
107
102
60
49
103
63
89
57
39
37
54
72
98
8
106
32
77
11
83
90
82
95
55
81
96
18
50
45
17
99
56
75
7
62
26
20
65
4
88
10
3
67
21
44
36
84
48
40
25
51
19
52
47
104
13
59
80
46
93
33
24
42
16
41
6
5
14
101
9
71
92
23
29
100
87
30
105
108
43
2
91
15
69
79
58
66
38
12
35
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
11 -0.14
13 0.27
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 0.27
2 -0.81
20 0.27
39 0.15
4 0.14
40 0.15
41 0.15
42 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 cation
6 11 14 15 16 17 18 rings
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
036945BF00000001

> <PUBCHEM_MMFF94_ENERGY>
43.4927

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18334866055929024524
107951 10 17822023020833887538
11056379 131 17762069027115166388
12500047 106 18267865163317788424
12553582 1 17328582818226134283
12643181 29 18410583899334066044
12707595 3 17614284369146902531
12788726 201 17831562533650093170
13004483 165 17472702901915484266
13134695 92 17760932835849192383
13257819 37 18262242243139943735
13590594 115 17114393541661072977
13681431 1 17834945382872482121
15042514 8 17833559272314417907
15664445 248 17479745909842215119
15842332 3 17701526321986388029
17539 30 17762047044707206118
1813 80 17337025993495388599
18915476 22 18337681798001946073
20361792 2 17547841959459109239
20600515 1 16618424711153131052
21120745 212 17183084954959168708
21524375 3 18335134336438997857
21665056 4 18339642364414598606
22112679 90 17045437669860933251
2255824 54 18125153828088220503
22907989 373 17905334279042292476
23419403 2 17908467668243622907
23566358 27 18268710498848831239
23598288 3 17827650458630862796
283562 15 18268989972334047075
3057174 1 18409443678718978782
3084891 72 18412825776797948864
3091708 16 9047730002209607800
3759504 43 18337391655333183100
4409770 3 18049436247277350015
474 4 18339920403111790273
532947 4 18268155253887637870
559249 180 18335411414191942048
6138700 20 18195812860895580734
633830 44 18201165359938846949
6786 2 18410016554252520022
77188 2 17474109799946832695
81228 2 17688861360429517033
90316 7 17474689710963755698

> <PUBCHEM_SHAPE_MULTIPOLES>
408.48
7.35
6.24
1.27
0.75
7.95
-0.04
-11.48
-1.43
-7.51
-0.3
0.87
0.35
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.081

> <PUBCHEM_SHAPE_VOLUME>
242.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$