60997
  -OEChem-10261508443D

 31 32  0     0  0  0  0  0  0999 V2000
   -0.8025    0.0636   -1.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577    0.0045    0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    0.0844   -1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    0.0301   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    0.0310   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648   -0.0347    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    0.0451   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997    1.2117   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   -1.2005   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    1.2218   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077   -1.1926   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    1.1889    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8386   -1.2255    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    1.1616    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421   -1.2505    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -0.0696    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268   -0.0695    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    1.0032   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673   -0.7624   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    2.1754   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -2.1260   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    2.1785   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -2.1240   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387    2.1235    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003   -2.1851    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    2.0811    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -2.2091    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798   -0.9744    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900    0.7850    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5958   -0.0466    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -0.1085    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  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
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60997

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.14
17 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.2
31 0.15
4 -0.14
5 0.08
6 -0.14
7 0.66
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 4 8 9 14 15 17 rings
6 5 6 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000EE4500000001

> <PUBCHEM_MMFF94_ENERGY>
47.4392

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 13902183794577941323
10354089 29 18272932735147717256
10498660 4 12895352192098109582
11128504 68 9295286131861884883
12107183 9 17763182436444294194
12596602 18 18343306976598723259
12670546 177 9079117760663527482
12670546 56 18411130329640402087
13167823 11 18333447638473244426
13583140 156 18338500972260292692
13668630 136 14634871933394630290
13675066 3 18333449820100164700
1420 369 16805322192986501850
14251718 22 8070021173284330018
14251740 57 16588852479026232410
14251764 75 17757279550043812068
14252887 29 17676481731885242786
14341114 176 18411703179746797640
14341114 328 18272090525945819944
14528608 73 11312051050111901648
15188451 53 17749386005473996939
15788980 27 17458057166430878279
17844677 252 15357697487264657479
17870717 6 11314308330673323185
1813 80 16660369151486309750
18222031 100 15574719105250528767
19050596 39 18412543240731486318
193927 3 16081095852522816800
200 152 14779263124896302901
20369508 70 14201397214170894564
20432913 95 17313104133414982224
204376 136 16559031592728275959
20645477 56 17704353264569237413
20645477 70 8142096372673272960
20871999 31 8502657008571198159
21065199 12 18410290277039751012
212847 35 15195570083066134654
21637258 2 16588593123368348787
22289505 5 11240000049318674434
22646028 1 15647052663932850652
23402539 116 18411411826534989775
23402655 69 10159699118730653854
23503953 91 18201433701089695366
23559900 14 17060350612904928334
26918003 58 18410849950054366762
2838139 119 14690904030237339977
29717793 49 11819268941254817490
3004659 81 8286213746982414808
312423 11 15864079745148837300
32948 21 7925643197450105558
34797466 226 8502362365019218106
351380 3 15936408939928140754
4028521 119 12535633756204985643
42 15 18261110764123356670
465052 167 15140970555585428522
474 4 13973957727337528090
4990 188 9367349253992130148
5104073 3 18343299309739312298
5374978 207 18201441367653720112
542803 24 16917067763093556760
5924683 9 18200587124771786831
633830 44 13758067515696651228
77779 3 18411417310775690212
960060 61 11025798699842344202

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
12.93
1.32
1.15
1.16
0.02
-0.05
0.28
5.85
-0.26
0.07
0.03
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
720.869

> <PUBCHEM_SHAPE_VOLUME>
186.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
