3058404
  -OEChem-06192423183D

 25 25  0     0  0  0  0  0  0999 V2000
   -4.4149   -0.8844    1.0601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    0.6950   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882   -1.1858   -0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234    0.8558   -0.4392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    0.5010   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -0.1514   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619   -1.4435   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -0.0900    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    2.1900    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -1.4134    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -0.0681   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129    0.6033    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    0.3915    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    1.3969   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -0.1965   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -2.3104   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    2.4303    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    2.9276   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933    2.2561    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -2.2534    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    1.3203    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984   -0.1045    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    1.1471    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    0.6215    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    1.2631    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  2  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  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3058404

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
10 -0.15
11 0.57
12 0.18
13 0.35
16 0.15
2 -0.28
20 0.15
3 -0.57
4 -0.66
5 0.48
6 -0.04
7 -0.15
8 -0.04
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 2 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
002EAAE400000001

> <PUBCHEM_MMFF94_ENERGY>
16.8878

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 13973689407645042252
11132069 177 18272081725489206620
12251169 10 18202284727437185385
12382932 28 18342459244385464975
12932764 1 18201715111763034198
13296908 3 17895193255634145399
13549 16 8935010273495733776
13693222 15 18408316670731685226
14252887 29 18339938055633248059
14445660 50 17917712422128670347
14993402 34 9583523109473198235
15375462 189 18336547208948963003
15775835 57 17775562052773318690
16945 1 18410289220477737916
18186145 218 8790884056329067951
20344682 10 18411981368646038030
20361792 2 16153720786134247287
20645476 183 10879988034788088949
20645477 56 9510875086070281047
20653085 51 11383819485471423023
20671657 53 16153428367686354927
20711983 171 15051732001505123444
21069387 34 13479127965417655376
21119208 17 11097850809196570235
21501925 9 18186524323590918191
22713019 99 11602815809192670417
231179 274 13039195783500534643
25 1 12463577274389384308
26918003 58 17967809453313614033
2748010 2 18123747561010746588
3060560 45 9222958019461832017
449060 50 17561369491174953995
549884 4 10519979357541512302
9882013 296 17918277562747397913

> <PUBCHEM_SHAPE_MULTIPOLES>
252.68
7.11
1.61
1.1
1.91
0.33
0.03
-1.44
-3.69
0.19
-0.05
0.11
0.02
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
501.749

> <PUBCHEM_SHAPE_VOLUME>
153

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
