69935525
  -OEChem-04232408573D

 37 38  0     1  0  0  0  0  0999 V2000
    3.0536   -1.8760   -0.8489 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    1.5804    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708   -1.2917    0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    1.0367    1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    3.8604   -0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -2.2927   -1.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -3.3003   -0.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -0.9606   -1.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    0.3228   -1.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -0.5742    0.9795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086   -0.0906    0.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -2.0505    0.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461   -1.7233   -0.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -0.0905    0.1832 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3181    1.1465    0.3115 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2887    2.2304    0.6044 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3937    0.1516    1.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7314    2.8804   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -1.7617    1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406   -0.9740    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832    4.5112   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472   -0.7343   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -0.1090   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407    1.3422   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    3.0023    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -0.1976    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407    3.3513   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334    2.1362   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    1.8644    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450   -2.4541    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024    5.2547   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    3.7902   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    5.0228   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -2.6091   -2.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095   -3.8188   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   -2.5971   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0150   -1.5889   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69935525

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 0.31
11 -0.71
12 -0.57
13 -0.8
14 0.28
15 0.28
16 0.28
17 0.54
18 0.28
19 0.04
2 -0.56
20 0.43
21 0.28
22 0.72
29 0.4
3 -0.55
30 0.15
34 0.5
35 0.5
36 0.37
37 0.37
4 -0.68
5 -0.56
6 -0.77
7 -0.77
8 -0.7
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 13 donor
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 12 19 cation
3 11 12 20 cation
4 1 6 7 8 anion
5 10 11 12 19 20 rings
5 2 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
042B21A500000001

> <PUBCHEM_MMFF94_ENERGY>
28.3958

> <PUBCHEM_FEATURE_SELFOVERLAP>
73.838

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18046317809073681973
116883 192 18337386041768735688
12553582 1 18198083416346482306
13083527 12 18270953567068285906
13583140 156 15266481929757817394
13899415 180 18338498777511145703
15210252 30 17749112175075272236
15806764 133 18041289876060306323
17357779 13 18200594696413468582
17539 30 18122345675105901244
18186145 218 18407755946125477731
19591789 44 17617381675779769537
20600515 1 17677037027563767500
20645477 70 18130507530186670203
20671657 53 18341337716665970771
21285901 2 18341043030190159069
21344244 181 16904965159766205077
21503847 285 12685353146193930527
21524375 3 16821375363447851792
21860390 5 18263354966298372341
22620623 9 17981343200380139604
23114952 82 18190747616435889333
23419403 2 17414683541860582104
23557571 272 18261099747812064056
23559900 14 18265892652141597411
26353 1 18265920015103843164
3060560 45 18052261988092691908
46194498 28 18191582163210214271
5262128 65 18339368551691367971
5281201 14 18337387236339083503
58779409 54 17906451022463662930
5939293 188 17899400171916990505
6049 1 17970081130468463355
81228 2 18336834069867807104
9709674 26 18192148420231054579

> <PUBCHEM_SHAPE_MULTIPOLES>
389.72
7.24
4.58
1.46
6.5
5.33
0.16
-6.23
2.59
-1.66
1.94
-0.45
-0.11
1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.718

> <PUBCHEM_SHAPE_VOLUME>
229.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$