71188820
  -OEChem-04202412393D

 38 40  0     1  0  0  0  0  0999 V2000
    2.4706   -0.4791    0.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    0.7838   -1.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178    0.4351    1.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    2.6121    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -2.2932    1.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    0.0397    0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -1.4793   -0.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    2.0241   -0.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457   -0.9378   -0.5049 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -0.9683    0.1011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9600   -1.3336   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -0.5395   -1.3250 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6822   -0.5522    0.1319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0898   -0.2116   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    1.0310   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110    0.5747    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268    1.3881   -0.2862 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4152    1.3945    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069    0.3259    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -1.8147   -0.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9627   -1.8399    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -1.1261   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -2.4046   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982   -0.9781   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368   -1.5194    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    1.5513    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411    0.5476   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    1.5708   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    1.8715    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -2.2735   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941    0.1767    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1230    0.7246    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -2.7061   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    0.7228   -2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233   -1.4391   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    1.1654    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311    2.8598    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -2.8141    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 17  1  0  0  0  0
  4 37  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 30  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71188820

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.54
12 0.28
13 0.28
14 -0.07
15 0.05
16 0.28
17 0.46
18 0.04
19 0.27
2 -0.68
20 0.92
29 0.15
3 -0.68
30 0.4
34 0.4
35 0.36
36 0.4
37 0.4
38 0.4
4 -0.68
5 -0.68
6 0.05
7 -0.85
8 -0.57
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
043E415400000001

> <PUBCHEM_MMFF94_ENERGY>
39.3989

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.418

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269255904024619914
10646746 165 18413108338421737054
11132069 177 18410294683502136357
12173636 292 18194402182744431125
12236239 1 17603303748024985738
12403259 415 17918272082923087640
12553582 1 18195258925540696935
13140716 1 18265338494228733363
13214271 11 18272080604455328212
13296908 3 17917715677582018630
13538477 17 18187370882871980550
14178342 30 18334293128565743810
15099037 37 18411976996453967162
15219456 202 17989204824377411526
15375358 24 18130782339363081334
15788980 27 16298098791796300970
16752209 62 18410571778076656103
16945 1 18337113354537491477
17349148 13 17022619780133294450
17980427 23 18261107513266027116
18186145 218 18120099385598204485
19050596 39 18113618993023751050
200 152 15285635495222396170
20279233 1 17988644081868511790
20510252 161 18129662989650948865
21079973 296 18412262852239096074
23402539 116 18409158922719809742
23557571 272 18342744000938664500
23559900 14 18269281162463582270
2748010 2 18339636871309864493
296302 2 17847056679561892020
34934 24 18338508656273152967
474 4 16951989438219805260
5104073 3 18270680866134651002
7615 1 17603311466070524676
77492 1 17603310336304396886
81228 2 18266756704708171241
9709674 26 18343025445381385318

> <PUBCHEM_SHAPE_MULTIPOLES>
362.32
9.04
2.1
1.18
3.38
0.24
0.01
0.28
1.81
-2.4
0.17
1.44
-0.14
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
765.58

> <PUBCHEM_SHAPE_VOLUME>
200.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$