69972811
  -OEChem-04242415533D

 68 72  0     0  0  0  0  0  0999 V2000
    8.4877    1.9050   -1.3860 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9003    3.9971   -1.4623 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    2.5214   -2.6613 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -2.9776   -2.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -2.7038    1.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424   -0.1735    1.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958   -4.0763   -0.5790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2438    1.6054    0.8402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9805    1.6573   -1.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -1.5024    1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755   -2.6141    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   -0.2419    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481   -1.3901    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954   -3.9054    1.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371   -4.3147    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484    1.0751    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -4.6023   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -5.0621   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    1.2729   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    2.1220    1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4445    2.5174   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651    3.3664    1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    3.5642    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3986    2.7282   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -3.0997   -1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -2.1381   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -1.8559    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -1.5173   -2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -0.3319   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6190    0.5971   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -0.9528    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -0.6143   -1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821    0.5425    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9602    2.2552   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2338    2.0208    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7414    3.4062   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9647    3.1063    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7007    3.8137    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -1.4118    2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5457    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654   -3.5058    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259   -2.5649    2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    0.6267    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -0.2428    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -1.5256   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157   -1.3220    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -3.7831    2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -4.7500    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -3.5481    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -5.2214    1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -5.3798   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -3.7033   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -5.2966   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -5.9724   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    0.4783   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797    1.9842    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437    4.1805    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -4.1501    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    4.5407    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -2.2914    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743   -1.7286   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -0.7410    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -0.1459   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4024   -0.1337    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3780    1.4477    2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5536    3.9417   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7462    3.4704    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3050    4.6868   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  7 58  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 30  1  0  0  0  0
  9 34  2  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  2  0  0  0  0
 19 55  1  0  0  0  0
 20 22  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 57  1  0  0  0  0
 23 59  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 60  1  0  0  0  0
 28 32  2  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 65  1  0  0  0  0
 36 38  2  0  0  0  0
 36 66  1  0  0  0  0
 37 38  1  0  0  0  0
 37 67  1  0  0  0  0
 38 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69972811

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.34
10 0.27
11 0.27
12 0.37
13 0.37
14 0.27
16 0.1
18 0.3
19 -0.15
2 -0.34
20 -0.15
21 -0.14
22 -0.15
23 -0.15
24 1.16
25 0.54
26 0.09
27 -0.15
28 -0.15
29 0.05
3 -0.34
30 0.17
31 -0.15
32 -0.15
33 -0.3
34 0.14
35 -0.18
36 -0.11
37 -0.15
38 -0.15
4 -0.57
5 -0.81
55 0.15
56 0.15
57 0.15
58 0.37
59 0.15
6 -0.84
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
7 -0.73
8 0.33
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 5 cation
1 6 cation
1 7 donor
3 8 9 34 cation
5 8 9 30 33 34 rings
6 16 19 20 21 22 23 rings
6 26 27 28 29 31 32 rings
6 5 6 10 11 12 13 rings
6 8 34 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
042BB34B00000003

> <PUBCHEM_MMFF94_ENERGY>
91.5065

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.866

> <PUBCHEM_SHAPE_FINGERPRINT>
10864689 126 18342174514288118936
10917259 69 18411695526980174912
10939801 23 18408325471394780397
11374522 174 18410578374982665269
11399510 152 16154816930545028211
11505856 67 18127956711009440831
11828042 163 18341613690902281698
11828042 38 10735006513323100605
12061779 8 18412259553688395244
12655364 74 17030806962941870836
12975358 362 17603579733754405676
13944108 23 18270676451177490450
14026016 13 18342737429881340809
14026016 60 9439103335993227777
14251764 75 18411974771729830627
14664723 55 18188769582512407606
15145343 54 18335697261134234599
15198563 99 17696741534771408415
15357212 105 18412826872046446167
15406563 185 16630519614474333585
155225 6 18411978044721250259
16067689 134 18340487858750311604
16728433 281 17899699252924886596
16992779 147 18261384495348594378
17324776 126 9799426524171350668
17899979 129 18408605825273692346
19302320 297 18266168436113055322
19309040 13 18409445894954576563
20691028 202 18340758321103165427
21647283 7 18334293120445106873
21772528 278 18113896108435102946
21867126 195 11239731764482396472
23523788 1 8501801477209840686
23569914 152 17916605137675940038
397830 11 18266182739419689635
4112364 45 18339359652972863535
4258327 124 18058718115151364407
42767 23 11671789247223862296
44280116 191 18343021051967815848
5364581 5 18338233762067554987
6058803 2 18124278766709408998
9896288 288 18192153917710338323

> <PUBCHEM_SHAPE_MULTIPOLES>
729.43
28.9
7.61
2.18
22.21
4.27
-0.69
-51.24
0.15
-5.43
-0.43
-1.47
0.17
-6.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1581.247

> <PUBCHEM_SHAPE_VOLUME>
400.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$