57615018
  -OEChem-04252410443D

 64 68  0     0  0  0  0  0  0999 V2000
   -6.9267   -3.0861   -1.9409 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024   -2.8327   -1.4918 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679    1.1688    3.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -2.4994   -0.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3966    0.5103   -2.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227    0.3988   -2.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315    2.9200   -0.5226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    2.0992    1.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.5918    1.2805 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -2.3028   -0.2937 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181   -0.6480   -1.4615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    2.7643    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    4.0529    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722    1.8410    1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    3.7730   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    1.6350    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    2.7050   -1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073    3.9413   -2.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    2.3916   -2.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    1.3478    1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    0.7505    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995   -0.8140    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797    1.4123    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    0.4347    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   -1.6286    1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576   -2.0125    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242    0.4924   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.9318    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939   -0.6983   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668   -1.9304   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -1.8773    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -2.2430    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617   -2.3576    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3512   -2.1231    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528   -2.3362    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6083   -2.7255   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    3.0253    2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    4.6635    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    4.6474    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    2.2839    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    0.8705    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    4.7443   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996    3.3295   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    1.0450   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    1.0354    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    1.8685   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    2.1502    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    4.8193   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960    4.2012   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929    3.7463   -3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789    3.2660   -3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    1.5839   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    2.0462   -3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    2.4847    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -1.3136    2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -2.5415    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585   -2.9795    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    1.4595   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936   -2.8511   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -1.6111    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3702   -1.5086   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1712   -1.8114    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5716   -2.2081    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0875    0.7373   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 33  1  0  0  0  0
  2 36  1  0  0  0  0
  3 20  2  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 64  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 47  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 25  1  0  0  0  0
 10 28  2  0  0  0  0
 11 29  1  0  0  0  0
 11 61  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 30  2  0  0  0  0
 26 57  1  0  0  0  0
 27 29  2  0  0  0  0
 27 58  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  2  0  0  0  0
 31 60  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 62  1  0  0  0  0
 35 36  2  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57615018

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
68
125
137
66
73
126
27
57
112
46
74
136
15
142
110
84
65
8
54
134
51
109
115
144
52
62
99
7
88
31
129
100
48
77
32
14
113
38
69
21
53
39
13
89
148
147
75
87
30
81
121
97
72
49
107
85
102
67
98
17
11
5
59
4
78
18
146
47
108
83
120
71
103
111
35
42
58
101
44
94
50
43
140
135
37
86
12
79
90
96
145
82
22
93
92
105
133
138
56
64
104
80
118
91
131
55
61
122
130
16
76
124
6
60
128
33
132
63
36
26
139
23
19
24
41
123
29
119
70
149
34
106
114
143
25
3
127
117
40
10
95
141
45
116
28
2
20
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.12
10 -0.41
11 -0.52
12 0.3
15 0.27
16 0.27
17 0.27
2 -0.08
20 0.71
21 -0.24
22 -0.15
23 -0.15
25 0.44
26 -0.15
27 -0.15
28 0.11
29 0.1
3 -0.57
30 -0.15
31 -0.15
32 0.14
33 0.04
34 -0.15
35 -0.15
36 0.16
4 -0.02
47 0.37
5 0.02
54 0.15
57 0.15
58 0.15
59 0.15
6 -0.4
60 0.15
61 0.4
62 0.15
63 0.15
64 0.4
7 -0.81
8 -0.73
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 3 acceptor
1 7 cation
1 8 donor
1 9 cation
3 17 18 19 hydrophobe
5 2 33 34 35 36 rings
5 4 10 28 31 32 rings
5 9 21 22 23 24 rings
6 22 24 26 27 29 30 rings
6 7 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
036F22AA00000001

> <PUBCHEM_MMFF94_ENERGY>
54.525

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.914

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18334013908352028534
11477941 20 18041008357533250716
11513181 2 17482547895219595495
11621639 254 17896619425548281404
12788726 201 18261101998148366843
13165053 103 17487335937525448070
13690498 29 18342179981295929990
14289585 56 18199729492970174935
14347332 77 18342735204513930722
14930077 153 18041573519215241148
15210252 30 17827346988768030745
15264996 19 18262503790344211365
15264996 44 17905305675340407575
15276724 80 18408890658893651086
18603816 31 14764353708832966046
19311894 1 18197782094193333056
19319366 153 16979560452574848609
21641784 216 18260835920402142972
21792965 326 16951422082041038214
221357 26 18341608265066597450
22182313 1 18056732494891221073
23536364 44 18342164553841675447
4058900 60 17761767365723858941
563151 97 18187661202262870698
7237137 82 18411990148012936818

> <PUBCHEM_SHAPE_MULTIPOLES>
698.2
15.94
5.45
2.48
22.23
3.76
-0.44
-8.78
-14.72
-10.63
-1.41
0.12
1.44
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1485.391

> <PUBCHEM_SHAPE_VOLUME>
394.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$