70550583
  -OEChem-04262400573D

 44 44  0     0  0  0  0  0  0999 V2000
   -3.9843   -2.0140    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    2.5603    0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6024    0.6857   -0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -1.9576    0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    0.0765   -0.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135   -0.4145   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925    1.4611   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892   -0.7841    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -0.5447    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579   -1.0070   -1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    2.4212    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -0.2148    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -0.9814    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    0.8157    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -1.4919    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -1.0788    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846    1.2288    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047    0.2816    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -3.3828    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    3.4619    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113    0.8787   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781   -1.1872    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788    0.4010    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    1.5900   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348    1.7069   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118   -1.8397   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283   -0.2620   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0830   -1.3824   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    2.2178    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105    2.3449    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    3.4526    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.8016   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -2.0117    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    1.5314    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -2.5362    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1538    1.1988   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -0.0562   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454    1.6570   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -3.6417   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -3.6435    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4955   -3.9855   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    3.3718    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905    3.3621   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    4.4758    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70550583

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
12 -0.14
13 -0.18
14 -0.15
15 -0.15
16 0.08
17 0.08
18 0.08
19 0.28
2 -0.36
20 0.28
21 0.28
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.66
6 0.3
7 0.3
8 0.62
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 9 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
043484370000000A

> <PUBCHEM_MMFF94_ENERGY>
81.2107

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18114176445714406679
10366900 7 17988634169173617931
10411042 1 18194684993820103739
10498660 4 18409163337524177304
10616163 171 18411983559206687102
10906281 52 18272662208253803101
11045515 52 18115022025959385309
12107183 9 17614275564284669674
12236239 1 17676206844808453394
12390115 104 17985277265996467681
12403259 226 18342175605030385824
12596602 18 14057013706360919780
12916754 54 18272379702036334282
14790565 3 18196093249214358841
15183329 4 18337680694580745566
15196674 1 18338517546823911144
15961568 22 18263362667666058660
17349148 13 17603868948562336794
17492 89 18410012122168628186
17844677 252 18339369651245265114
19930381 70 18122623026888446088
20645477 56 18261112937635394679
21267235 1 18410022034725592386
21339142 51 18409725188762256943
221357 26 18343584010742993652
22393880 68 18408885148688207790
2297311 6 18340779194728691231
23402539 116 18408600379012567454
23557571 272 18410300241174305079
23559900 14 18412820304982687728
3545911 37 18334014977635153398
4214541 1 18410576163069200354
474 4 17530973479540709476
5104073 3 18410574024091169794
5281201 14 18202009828619738468
5283173 99 18260254244950714189
542803 24 16660365883364408414
58051976 100 18411699876785214790
58051976 378 18342175527467649934
59755656 215 18338518539045954334
59755656 520 16732703848277261451
67856867 119 18334284401677313450
9709674 26 18271248192496417446

> <PUBCHEM_SHAPE_MULTIPOLES>
403.71
12.77
3.22
0.85
11.48
0.9
-0.23
-1.68
-3.57
-2.52
0.35
0.23
0.03
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.882

> <PUBCHEM_SHAPE_VOLUME>
237.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$