4768
  -OEChem-04242403093D

 43 44  0     1  0  0  0  0  0999 V2000
   -4.0444    3.0106    1.7476 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7560    1.3842    0.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    1.1018   -0.0630 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2503    2.2746   -0.5194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9794    0.0566   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    1.4675    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.8917   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800    2.8313   -1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.1904   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    2.5730    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -2.1796    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455   -1.3332   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    0.4835    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -3.3351    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999   -2.4886   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875   -3.4894    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    0.5552   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -0.4939    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916   -0.3625   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -1.4115    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645   -1.3458    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118    3.0504    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    0.3599   -2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -0.2612   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    0.6250    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    1.7367   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    1.2136   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    2.8043   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    3.7501   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    2.1757   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    3.1322   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537    3.5158    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603    2.2706    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971   -2.0691    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123   -0.5705   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -4.1140    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632   -2.6105   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969   -4.3893    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    1.3241   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   -0.5494    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751   -0.3071   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276   -2.1773    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787   -2.0592    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 35  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4768

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.29
10 0.29
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
3 -0.81
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.27
40 0.15
41 0.15
42 0.15
43 0.15
5 0.41
6 0.27
7 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
6 13 17 18 19 20 21 rings
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000012A000000002

> <PUBCHEM_MMFF94_ENERGY>
68.5059

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410573985774450286
1100329 8 18411983576955878913
12506688 2 17904477755204870891
12553582 1 18260822747985573474
12633257 1 18268990895535854824
12788726 201 18198638798561603481
13134695 92 17697308878749269895
13533116 47 17401488646888909299
13631057 29 18338234994306086644
14866123 147 18340207380189819323
15420108 30 17768531587064508081
16752209 62 18190716713893032607
17818456 19 18270410515618926539
19591789 44 17834962970811200807
20261772 1 18263088725517964640
20291156 8 18263358260432851174
20681677 155 18270405988734037056
21634736 98 18187080711245878422
22956985 138 17326068252223583083
23558518 356 18337401559358956328
23559900 14 18192982949091695764
266924 78 16521623110965621741
314173 41 17972033905757862254
345986 75 18265324187487312731
5104073 3 18270385136999930226
5385378 56 17478340729898719793
5486654 36 18409173216196722320
58807428 26 18125450704828444817
81228 2 18337378435302241081

> <PUBCHEM_SHAPE_MULTIPOLES>
423.19
8.63
4.49
1.43
8.92
1.13
-0.14
2.43
-1.85
-6.47
-0.54
-0.35
-0.94
-1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
869.732

> <PUBCHEM_SHAPE_VOLUME>
244.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$