52359706
  -OEChem-05092403363D

 48 51  0     1  0  0  0  0  0999 V2000
    3.2643   -1.8491    1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -1.5484    1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    0.2601    0.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    2.3168    0.9918 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    2.7519   -0.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    0.2332   -0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181    0.3767    0.3669 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0594    1.8260    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -0.5149   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -1.5826   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -0.2564   -1.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    3.6399    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -0.7072    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    1.5868    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    3.8851   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -2.3921   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -0.7104    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430   -1.0659   -2.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -2.1337   -2.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -0.6241    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    0.2782   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -1.6349    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533   -1.5861    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0685   -0.5485    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    1.2335   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869   -2.9599    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734    0.4170   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035    1.3090   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665    0.0419    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    0.8915   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793    0.5655   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    4.2722    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    2.2597    2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373    0.7744    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    1.2042    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    4.8199   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942   -3.2381   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344   -0.8658   -3.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345   -2.7635   -3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -2.3818    2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -2.3027    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582   -1.2419    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    1.9438   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -3.9031    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -2.8075    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   -3.0245    2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6402    0.4725   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0888    2.0656   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6 17  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 16  2  0  0  0  0
 11 18  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52359706

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.36
10 0.08
11 -0.15
12 -0.3
13 0.54
14 0.26
15 0.08
16 -0.15
17 0.4
18 -0.15
19 -0.15
2 -0.57
21 0.31
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
27 -0.15
28 -0.15
3 -0.73
30 0.37
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.05
40 0.15
41 0.15
42 0.15
43 0.15
47 0.15
48 0.15
5 -0.57
6 -0.62
7 0.62
8 0.01
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 6 acceptor
3 4 5 8 cation
5 4 5 8 12 15 rings
6 20 21 24 25 27 28 rings
6 6 17 20 21 22 23 rings
6 9 10 11 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
031EF21A00000002

> <PUBCHEM_MMFF94_ENERGY>
76.9107

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17904207270981750604
10670039 82 17022908900436765535
10764073 3 17823672297102765488
11763715 3 15984279425876444042
12549972 3 17749400285965885345
12788726 201 17901961746694876722
133893 2 18056230014093661112
13782708 43 18336274509451015515
14863182 85 16200429157111461062
17349148 13 16630532799923945015
17844677 252 18412263913924459569
1813 80 17488202399821271590
20369508 70 18409449159213617138
20645477 70 18202571691334744551
21304303 282 16623458782871764468
2132832 1 17988929916068372945
21859007 373 17315044737590264221
21860390 5 18411414046780380812
23559900 14 18409166614810817819
34797466 226 18341046407094548711
376196 1 18051121798655719128
44802255 64 17401512814864946652
46194498 28 18343304769022339213
495365 180 18342173405463467058
5081480 168 18194994935322912389
513532 50 18411698807448907004
5219985 13 17834112331269990340
5281201 14 18412550911896777653
59755656 215 18408882971029252784
60123966 16 18413101771369691477
6823239 73 18114472231221915829
9658208 31 17821736057031352131
9841814 1 18412550881784520858

> <PUBCHEM_SHAPE_MULTIPOLES>
544.56
13.01
3.69
2.12
21.68
3.08
0.97
-1.15
2.25
-6.64
-0.51
-2.07
-1.16
2.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1200.296

> <PUBCHEM_SHAPE_VOLUME>
291.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$