70581588
  -OEChem-05052414143D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.6859    0.5423    1.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196    2.6763   -1.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233   -0.1842   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3103    0.5740    1.9890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -0.6291    0.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   -2.8298   -0.0286 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    0.1217    0.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -1.7606   -0.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942    0.4457    0.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -4.0280   -0.1776 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    3.9809    0.3113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    1.2858   -1.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4631    0.6914    0.2543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3379    1.0945   -1.1962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7584    1.1510    0.2663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0600    0.4440    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -0.8162    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -1.8671    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   -2.1871   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -2.6525   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998   -0.4483    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    1.8609    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    2.5343    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    0.8149   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    1.3388    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524    1.8562   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031    2.1931    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983   -0.6271    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965    0.8805    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    2.7554   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -0.1863   -2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -2.0102    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1487    0.1171    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    0.0304    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    2.2362   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    2.1117    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   -4.6958   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -4.3412   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    2.2863   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    2.1755    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    4.3286   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    4.4188    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 17  2  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 34  1  0  0  0  0
 10 20  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 23  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70581588

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 -0.9
11 -0.99
12 0.28
13 0.54
14 0.28
15 0.28
16 0.28
17 0.11
18 0.04
19 0.23
2 -0.68
20 0.41
21 0.72
22 0.37
23 0.27
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.4
34 0.4
37 0.4
38 0.4
4 -0.68
41 0.36
42 0.36
5 0.05
6 -0.57
7 -0.57
8 -0.62
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 cation
1 10 donor
1 11 cation
1 11 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 9 donor
3 5 6 18 cation
4 7 8 9 21 cation
5 1 12 13 14 15 rings
5 5 6 17 18 19 rings
6 7 8 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0434FD5400000001

> <PUBCHEM_MMFF94_ENERGY>
52.6754

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.414

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18340494460214986880
10411042 1 17691128137085047402
10493431 412 18339647857367073081
10871710 139 18050564350713223942
11135609 187 18267287906754321365
12390115 104 18196949978950915376
12403259 226 17828204298552493478
12403259 415 18188210905460718677
12403260 363 18193535823241737986
13134695 92 17904755579855525942
13140716 1 18408322207440759418
13583140 156 17023728048930361530
13955234 65 18337958883316722362
14251764 75 18269000949981007304
14787075 74 18202002161929171929
14790565 3 18267309913602392920
15081414 286 18125723388286876430
15342168 16 18413675712001939561
17834072 32 18266739267742647912
18186145 218 18129093420783743526
18785283 64 18337108973913637682
19930381 70 18409726240217510725
204376 136 18410290345674916080
21623110 236 18338514256910760413
221490 88 18047755892693735343
22182313 1 17895474722384918693
23227448 37 18265330792988602092
23557571 272 17241620429155594989
23559900 14 18046901580991416243
283562 15 17979066416578981298
350125 39 18337117752557693710
458136 41 18413388726460550546
474 4 18413665807859836152
621550 34 18334017163968822253
6327066 14 18262788705157826316
633830 44 18130512937555212253
7808743 9 18048875488464482272
9981440 41 18265039405433074962

> <PUBCHEM_SHAPE_MULTIPOLES>
414.98
10.08
4.03
1.07
0.13
0.95
-0.03
-9.05
2.32
-6.43
-0.25
1.74
-0.38
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.041

> <PUBCHEM_SHAPE_VOLUME>
227.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$