49839694
  -OEChem-05082413103D

 74 79  0     0  0  0  0  0  0999 V2000
    4.2887    4.2126    1.4773 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5440   -1.0344    1.4231 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1499    2.4458    2.1205 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5461    2.4036    0.4542 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1998    0.6084    1.6209 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4818   -1.7739   -1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    0.9626   -1.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4554   -1.0832   -0.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6950   -3.6570   -0.0252 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8701   -1.9981    0.6958 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8479   -0.3133   -0.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989    1.8506   -0.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556    0.7259    0.6884 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329   -3.3192    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3652   -4.5186   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3451   -4.6671    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0799   -2.2815    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8090   -2.3267   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9155   -1.2364   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2351   -3.5033   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3417   -2.4139    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0506    0.0375   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1008   -4.7786    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676    0.5261   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6044   -4.9903    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8847   -1.1098    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410    1.3066    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048    0.1871   -1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1514    1.7479    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.6284   -1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886    1.4088   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5635    1.6823    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6752    0.4229   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8464    0.1559    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348    1.3885   -1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841    1.6447   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    1.6124   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092    2.0078   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    2.2702    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047    2.2461   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    1.6764   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    3.4336    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    3.4095    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    4.0032    1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6541   -2.9230    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3579   -4.9120    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0240   -4.6210   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -4.8777    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6527   -5.1586    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0514   -2.5505   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7190   -2.2444   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3848   -0.3265   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2919   -1.3834   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588   -3.3523    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7654   -4.4147   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4312   -2.4795    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1040   -2.1943    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7458    0.8798   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1126   -0.2299   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6202   -5.6946    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849   -4.6400    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6893   -2.5101    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1540   -4.2336    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9763   -5.0019   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8529   -5.9592    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664   -0.4209   -2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656    2.3569    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    0.3240   -2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    2.3774    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309    1.6465   -2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.7572   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    0.7650   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461    3.9084    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520    4.9142    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2 26  1  0  0  0  0
  2 34  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  2  0  0  0  0
  7 37  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 10 62  1  0  0  0  0
 11 26  2  0  0  0  0
 11 33  1  0  0  0  0
 12 31  1  0  0  0  0
 12 37  1  0  0  0  0
 12 69  1  0  0  0  0
 13 34  1  0  0  0  0
 13 36  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 27 29  1  0  0  0  0
 27 32  1  0  0  0  0
 28 30  2  0  0  0  0
 28 66  1  0  0  0  0
 29 31  2  0  0  0  0
 29 67  1  0  0  0  0
 30 31  1  0  0  0  0
 30 68  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 38  2  0  0  0  0
 35 70  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 71  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 40 41  2  0  0  0  0
 40 43  1  0  0  0  0
 41 72  1  0  0  0  0
 42 44  1  0  0  0  0
 43 44  2  0  0  0  0
 43 73  1  0  0  0  0
 44 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49839694

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.18
10 -0.49
11 -0.57
12 -0.55
13 -0.57
14 -0.1
15 -0.2
16 -0.2
17 0.63
18 0.27
19 0.27
2 -0.08
20 0.27
21 0.27
22 0.41
23 0.27
24 -0.14
26 0.44
27 -0.14
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 0.12
32 1.16
33 0.23
34 0.3
35 -0.15
36 0.31
37 0.54
38 -0.15
4 -0.34
40 0.09
41 -0.15
42 0.18
43 -0.15
44 -0.15
45 0.1
46 0.1
47 0.1
48 0.1
49 0.1
5 -0.34
6 -0.57
62 0.37
66 0.15
67 0.15
68 0.15
69 0.37
7 -0.57
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
8 -0.81
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 12 donor
1 13 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 9 cation
5 2 11 26 33 34 rings
6 13 33 34 35 36 38 rings
6 24 27 28 29 30 31 rings
6 39 40 41 42 43 44 rings
6 8 9 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02F87E4E00000004

> <PUBCHEM_MMFF94_ENERGY>
112.6161

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.99

> <PUBCHEM_SHAPE_FINGERPRINT>
10258705 36 18262799687315511163
11456790 92 17918272048167872544
11578821 258 9799690402709215027
11672396 167 18413101775838420045
12013929 27 18186518817247887724
12539747 164 18187366572059853709
12758862 56 17846500331148005504
13530399 1 9943808884771753238
13553643 46 11239729543287790419
13627175 4 18187357735855684176
13782708 43 18261384559736309997
14400156 188 18412258433799150930
14965480 1 18115029722716003331
15781502 145 9295283967657790874
16994733 274 9871756784487231285
19841028 212 18339920527924623377
2026 5 18334854996340718598
20982279 24 17968668245806865155
21585481 151 18413105035359843120
23569917 315 18261678181603181203
23569943 247 18262512581303548281
23576562 1 15069195631411264941
25242607 90 17917979574196570716
2835820 83 18409448098388765818
2851757 41 18408887351568951026
3918712 181 8430315745229308406
3986486 107 14851892392820805748
44389302 135 18128816349156320166
4516262 110 10809338928315067784
45377200 153 16805895099513224185
54039377 194 18336546002986448964
57303763 39 18412548730865774622
5937810 71 8862948273438610171
6201320 82 8646500660235923607

> <PUBCHEM_SHAPE_MULTIPOLES>
847.77
45.45
6.79
1.46
23.33
6.86
0.06
78.48
-5.19
1.82
-2.91
-0.49
-0.64
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1826.654

> <PUBCHEM_SHAPE_VOLUME>
472.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$