3343
  -OEChem-05181321253D

 43 44  0     1  0  0  0  0  0999 V2000
   -2.2513    0.8985   -2.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411   -2.8893   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4399    1.3542    1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5613   -0.9925    1.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    0.9866   -0.7906 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    0.3542   -0.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6984    1.0740   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    0.3654   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    1.0251   -0.7976 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4241   -1.1296   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.5208   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    0.3890   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    1.0516    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -0.5075   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    1.1787    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699   -0.9689   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8234   -1.5555    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312    0.5923    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7433    0.5407    1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -1.0185   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882   -0.4945    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7543   -0.7748    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    0.4449    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    2.1450   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    1.0263   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -0.6856   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    0.4257    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    1.9813   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    2.0983   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -1.6885   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -1.6352   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -1.2819   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    1.8561    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083   -0.9182   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    2.2440    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604   -1.5815   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    1.2743   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    0.9574    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291   -1.8237   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6514   -1.2382    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973   -3.2732   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1746    0.7867    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993   -0.5138    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 37  1  0  0  0  0
  2 17  1  0  0  0  0
  2 41  1  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4 21  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  2  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 22  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3343

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.68
11 -0.14
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 -0.15
28 0.36
3 -0.53
33 0.15
34 0.15
35 0.15
36 0.15
37 0.4
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.45
42 0.45
43 0.45
5 -0.9
6 0.27
7 0.14
8 0.27
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 donor
1 5 cation
1 5 donor
6 11 13 14 19 20 21 rings
6 12 15 16 17 18 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00000D0F00000002

> <PUBCHEM_MMFF94_ENERGY>
50.6935

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17418093256072226376
10087517 78 11240008836505549843
10319926 262 18201449077251956893
106641 1 15482671312764127599
11089746 13 10735875058672650998
11315181 36 18411982494650273029
11524674 6 18413108364213406535
117890 112 13973963208137654564
12166972 35 18040156223685357524
12596602 18 18202001057790170402
12616971 3 17894920658745232469
13167372 99 16343708690543505928
13533116 47 17060063593379009798
13668630 136 14996005428168441264
13862211 1 17822008730833887622
1420 363 16950004733425952536
14251764 18 18260830427988121718
14528608 73 8574714589761244700
14849402 71 18269273642097971592
15048467 5 13542462068729390568
15142383 8 17275385366034833792
15183329 4 16515401880690763586
15188451 53 18339356482928348327
15326921 28 18050003290905252401
15348495 7 18130786810429363528
15716309 27 17967254195383044424
17093844 174 17846776300382058201
17349148 13 17095528387438761532
17780758 139 18413672418204946753
17844677 252 17967814942388034844
17857418 61 17603861217473563026
17913733 40 17275112720915226711
18222031 100 16660358208226124524
18927931 339 16660364775399716655
20028762 73 18334011735310144842
20281389 69 14979959159456447961
21130935 74 18342458153664758266
21150785 3 11530488826400508544
21623969 137 17846500344285706110
220451 1 18261116266071518702
22061861 79 14345791660471709858
22289505 5 10665225943884248574
23035841 295 18186523197982471691
23081809 10 18260555566459447285
23198884 109 9871753490220719881
23402539 116 16588021308038108005
23516275 100 9222359876764211150
23522609 53 17824576060405040189
23559900 14 18268423719851709009
2748736 6 12823297892447622074
2767999 5 13326854422375091912
29717793 49 15140676960870371814
300161 21 14476957883238855516
312425 54 18342462521313779747
328310 630 13182732693027290466
34797466 226 12252193969316073006
351380 3 17385724703060201000
3663271 9 18342458183549674832
465052 167 17095527279906878574
5104073 3 18339368585988063017
5364581 5 17845084254707898225
543368 44 11887957653245538499
559249 180 18260267460960475631
7495541 125 18409729607930605436

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
20.33
1.67
1.32
9.19
0.83
0.12
3.84
-9.28
-2.11
-0.1
0.09
-0.34
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
893.348

> <PUBCHEM_SHAPE_VOLUME>
238.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$