16746115
  -OEChem-04272400243D

 55 57  0     1  0  0  0  0  0999 V2000
   -4.9226   -3.1087    1.1711 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -4.4520    0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -1.7053    0.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    2.9933    0.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    0.5710    0.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -0.1946    0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833    3.4891   -0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    1.3162   -0.1860 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -2.0642   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850   -2.0852    0.5337 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5120   -2.3647   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -3.4654    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649   -2.3276   -2.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056   -1.3580    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    3.1909    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    1.7998    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -0.3944    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    2.1288    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    1.0746   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    3.9779    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812    2.5690   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    2.7004    1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286    0.4617   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   -0.7587    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9421    0.8392   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293   -1.6028    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500   -0.0047   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0436   -1.2258   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -1.3817    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -1.0839   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -2.7823   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -3.3720   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785   -3.7683    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -3.4478    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -2.4282    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -2.5749   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716   -1.3358   -2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -3.0531   -2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -1.4866    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -1.4972    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -0.3267   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    4.2754    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    5.0280    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773    1.4810   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    2.8014   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    2.9602   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303    3.1417    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572    2.9819    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    1.6115    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -5.2982    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    2.2868   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -1.0587    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591    1.7876   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9176    0.2886   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9142   -1.8732   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 12  1  0  0  0  0
  2 50  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 35  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16746115

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.37
12 0.28
15 0.26
16 0.11
17 0.72
18 0.23
19 0.41
2 -0.68
20 0.04
23 0.1
24 -0.15
25 -0.15
26 0.18
27 -0.15
28 -0.15
3 -0.87
35 0.4
4 0.05
43 0.15
5 -0.57
50 0.4
51 0.4
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.62
7 -0.57
8 -0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 donor
1 3 donor
1 8 cation
1 8 donor
3 11 13 14 hydrophobe
3 15 21 22 hydrophobe
3 4 7 20 cation
4 3 5 6 17 cation
5 4 7 16 18 20 rings
6 23 24 25 26 27 28 rings
6 5 6 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00FF868300000001

> <PUBCHEM_MMFF94_ENERGY>
66.817

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.029

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18273210910903847062
10838868 158 16957050614417202123
11719270 70 18265319793645844329
11963148 33 18120084237423261122
12166972 35 17749676161022990990
12293681 25 17824562961059943507
12553582 1 18265900146843704811
12788726 201 18045783377634475859
13009979 54 17917720050360133089
138480 1 18337665330891552691
14790565 3 17830736817666489781
14863182 85 18263083373730432692
15927050 60 18051128396242124966
17909252 39 18412830161768919794
19591789 44 18409731806752985168
20028762 73 17693936701866535255
20101258 96 18195260922420499033
20775438 99 18199738318790578886
221490 88 18335703875352052315
22393880 68 18186794782277402887
23559900 14 18409439294137552859
3298306 158 18193278717730201405
3421961 26 18412541011664779409
4280585 95 18263917757058356890
484989 97 18261971742359152874
5309563 4 18412543176143452966
532947 4 18338517546549429266
57307002 85 17097784731744526065
59755656 215 18337107985485714148
6669772 16 18198345259248826556
6823239 73 18408315584205329507
9709674 26 18334851775721518195

> <PUBCHEM_SHAPE_MULTIPOLES>
542.34
12.85
5.62
1.2
13.93
0.31
0.18
-8.24
3.38
-6.33
-1
-0.88
-0.54
2.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1132.23

> <PUBCHEM_SHAPE_VOLUME>
308.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$