56642907
  -OEChem-04242409443D

 42 44  0     0  0  0  0  0  0999 V2000
   -1.7450   -1.6436   -1.7788 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -1.8530    1.0074 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    1.0857    0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -0.5321   -2.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    1.7519    1.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    2.1701    0.5823 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    0.5871   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    1.0831   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -0.5873   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645   -1.8503   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    1.6253    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725    1.3970    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    1.2211    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    0.4761   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -2.3983   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -2.4906    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    2.6585    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    0.9695   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916    2.3529   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886    0.2287    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873    2.1120   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -3.5868   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -3.6790    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -4.2273    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271    2.1406   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240    0.0164    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7430    0.9723   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    2.6989    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197    1.1381    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    2.6401    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -0.3907   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    3.5104    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    0.5227   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421    3.2659   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927   -0.5251    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984    2.4929   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -4.0271   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -4.1910    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -5.1527    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310    2.8845   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7809   -0.8938    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7045    0.8066   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 25  1  0  0  0  0
 19 34  1  0  0  0  0
 20 26  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642907

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
100
128
122
52
117
88
108
80
107
22
47
118
95
113
15
121
77
50
21
136
134
119
138
35
110
73
76
132
49
51
37
17
8
103
5
16
112
32
99
19
54
102
116
101
59
133
124
57
34
68
94
67
4
26
63
39
69
106
109
65
111
92
129
2
85
27
28
56
25
81
31
79
62
55
10
6
87
98
84
137
135
24
140
9
36
41
90
141
18
83
120
123
86
43
64
33
114
74
96
14
131
82
61
105
60
12
127
7
53
126
46
29
93
23
75
125
30
44
115
3
72
40
48
139
11
89
58
71
91
66
70
45
20
78
38
42
104
130
13
97

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.18
10 0.09
11 0.42
12 -0.14
13 0.71
14 -0.15
15 0.18
16 0.18
17 -0.05
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.43
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.6
7 0.03
8 0.1
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
6 10 15 16 22 23 24 rings
6 12 19 20 25 26 27 rings
6 6 8 14 17 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
03604D5B00000001

> <PUBCHEM_MMFF94_ENERGY>
93.6013

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 67 18128796686516023424
10675989 125 17904480706523318697
10688039 33 17616823570359515139
10759866 29 18410290268634523703
107951 10 18339081600241185918
108634 29 18200328739132557894
1100329 8 18338513037414627906
11007060 377 18271544026403373416
11370993 70 18333735702193277733
12156800 1 17911774049990114099
12788726 201 17468488457077708628
13004483 165 16388741091555050787
13052359 8 18265901435090969106
13402501 40 18200040684809281515
13540713 4 17842850090726502208
14787075 74 18131636711701546173
14790565 3 18409446990038504046
14955137 171 18048592617280580346
17138139 8 17915436467788171487
20197701 30 18410295817463199276
20567600 347 18259990361954170283
20739085 24 17967532329160152966
21033648 29 18411695521388450040
21049683 118 18196064824508299752
21279426 13 18341904008557369566
21421861 104 17766019206799235041
21796203 349 17401524475030924123
22393880 68 18268437836834048989
23419403 2 16952800658646871438
23558518 356 17837476819470142440
23559900 14 17976811000692145441
3052486 1 18192432085244927467
3298306 158 18411696582555770409
3380486 145 16685687945363562750
3493558 16 16961534474295485909
3759504 43 18335705000042614084
404807 78 17969791972344230651
4058900 60 18336558109681832057
4340502 62 18408891745256444253
469060 322 17969212512309085855
53917941 68 18339356491312502388
57527295 17 18200306766671118398
59755656 520 18334856164718990366
6669772 16 18343026584148975614
9981440 41 18260554437426413163

> <PUBCHEM_SHAPE_MULTIPOLES>
536.8
10.06
4.63
1.46
6.48
4.9
-0.25
-10.57
-1.74
-1.24
1.22
-0.16
0.16
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1152.454

> <PUBCHEM_SHAPE_VOLUME>
295.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$