60182306
  -OEChem-04242400393D

 37 40  0     0  0  0  0  0  0999 V2000
   -4.3171    4.2877    0.8661 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -4.0599    0.1578 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   -1.7014    0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188   -0.4202    0.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -1.4792    0.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -2.5597    0.4316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877   -2.0619   -1.4185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -3.1932   -1.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    0.8710   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -2.1557    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -0.7916    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -3.1457    1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    1.9483    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    1.0895   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    0.1160   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298   -1.2181   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711    3.2442   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    2.3853   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -2.9378   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353    0.6933   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    0.8286    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    3.4627   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542    1.9834   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    2.1186    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    2.6959    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -0.1211    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -3.8781    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -2.6537    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    1.8380    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    0.2777   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    4.0836    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    2.5561   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5591    0.1560   -1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762    0.4099    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    4.4716   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913    2.4209   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    2.6618    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 19  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60182306

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
73
96
27
30
55
35
17
60
42
51
101
7
22
16
25
23
20
102
8
70
97
59
32
18
56
69
33
86
38
72
43
41
82
50
28
99
100
13
64
9
67
107
94
36
81
61
105
79
106
89
2
45
44
85
103
14
11
110
24
104
77
4
83
29
58
10
91
80
62
71
92
78
90
53
63
74
84
52
6
26
39
37
98
93
21
54
34
88
95
46
76
66
49
31
40
65
12
47
108
68
87
5
3
48
57
15
109
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 0.05
11 -0.3
12 0.41
13 -0.15
14 -0.15
15 0.05
16 0.43
17 -0.15
18 -0.15
19 0.53
2 -0.29
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.18
26 0.15
29 0.15
3 -0.28
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 0.59
5 -0.42
6 -0.23
7 -0.34
8 -0.34
9 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
5 3 7 8 16 19 rings
5 4 5 6 10 11 rings
6 15 20 21 23 24 25 rings
6 9 13 14 17 18 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03964F2200000001

> <PUBCHEM_MMFF94_ENERGY>
46.8502

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 18339080522742334671
10937287 8 18409167709790107731
11059048 146 18337120063187029564
11211813 163 18191323739903944988
11273773 38 18194689163700299436
12788726 201 18122052363199803587
12978246 48 18410008849133743985
13583140 156 17824264787783356243
13590594 115 17183342820474500322
13617811 41 18267003116416441665
14117953 113 17620188737296706629
14123250 116 18337670939702304626
14251764 75 18339372876655525969
14931854 50 18195239138282804374
151778 21 18265618688825524961
16992727 255 18189921746508301556
20531524 4 17768230659574246712
20775438 99 15102939948032223102
21860390 5 17909826540040371567
21864079 5 18335700572079271962
22113638 7 18123179117699116882
22393880 68 18270685389115268036
22907989 373 18199451303611348783
23558518 356 18410001148252757003
238918 7 16548877869419217032
245318 6 18189070728107563773
25265897 201 18055949599404011437
325973 47 17110996046315036468
3534868 343 17982693538257531391
397830 11 17831886559928739201
469060 322 15865755564179097243
474 4 18261669290107638419
4756261 7 17761249843728608369
5048184 11 18409731776493463912
5081480 168 17198578899192342566
5312544 6 18337945706609765135
5895379 119 18340474660705513042
6371009 1 18265871628044288943
7288768 16 17677052459339031827
9980921 221 17830762072823433396
9981440 41 18046617082705889570

> <PUBCHEM_SHAPE_MULTIPOLES>
489.43
10.06
6.29
1.16
1.12
0.74
-0.01
-11.45
1.85
-0.66
-0.36
-0.46
0.29
-3.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1052.828

> <PUBCHEM_SHAPE_VOLUME>
273.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$