60410925
  -OEChem-04252408243D

 47 48  0     0  0  0  0  0  0999 V2000
   -5.2315    0.3877    0.1342 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    1.6679   -0.8005 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628   -0.9360    0.9806 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    1.8758   -1.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    1.9740   -1.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -3.9587    0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322    2.5354    0.6785 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -2.6174   -0.8696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -0.0074   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -2.5054   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -3.3508   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904   -2.1405    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -0.8015   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -0.5525    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -1.9320    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -2.9875    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -2.6853    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -1.8914    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850    3.9750    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756    2.2675    1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    0.6840    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    1.2920    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727    1.3392   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022    2.5551    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457    2.6024   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603    3.2103   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -3.1251   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -1.6858   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -3.6971   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -4.2391   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -0.3630   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -2.7556    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -1.3480    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -1.8567   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -3.7275    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989   -2.3321    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    4.3415    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    4.5594    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    4.1204   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    2.6888    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    2.7205    2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785    1.1957    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074    0.8064    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    0.8807   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    3.0312    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    3.1127   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    4.1941   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  6 16  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60410925

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
11 0.3
12 0.09
13 -0.15
14 0.18
15 0.23
16 0.54
17 -0.15
18 -0.15
19 0.36
2 1.45
20 0.36
21 0.1
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.33
31 0.15
34 0.37
35 0.15
36 0.15
4 -0.65
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.65
6 -0.57
7 -0.85
8 -0.73
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
6 21 22 23 24 25 26 rings
6 9 12 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0399CC2D00000001

> <PUBCHEM_MMFF94_ENERGY>
55.7558

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.466

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18264488567202674356
10670039 82 18192717963232861148
10871710 139 17618783999982255926
1100329 8 17908713821203251176
11059048 146 18341066154753496996
12633257 1 18118959192414623266
12788726 201 17988657323226721400
12925494 130 18195523680415517585
12978246 48 18410287038903493840
13122387 1 17835234546199322624
13140716 1 18336554893136696203
13402501 40 18338230475636747646
14114211 80 17840330004957330482
14251757 5 18122352538606454680
14251764 38 18339080393513332106
14363568 33 16894567649311464058
14466204 15 18119519939266963930
14950920 106 17314772191829762058
151778 21 18411136982819082608
15475509 84 15381349782286082833
17921350 177 17606935336479669612
19930381 70 18339642239644457673
20764821 26 18338240336776008292
21623110 236 18411987936289350353
21860390 5 17985261868527915566
23227448 37 18412536609350149327
23559900 14 18341611495235132950
3298306 158 18342170106907380671
338550 245 18339365167173002640
350125 39 18409733941103785362
5081480 168 17342970073725188550
6371009 1 18338495492093239994

> <PUBCHEM_SHAPE_MULTIPOLES>
517.07
10.4
5.62
1.25
3.37
0.46
0
-4.09
-0.19
0.31
-0.01
0.12
-0.47
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1035.645

> <PUBCHEM_SHAPE_VOLUME>
306

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$