70093793
  -OEChem-04162405273D

 41 42  0     0  0  0  0  0  0999 V2000
    6.6576   -0.0691   -1.0604 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183   -1.6898    0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    0.0687    0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153    1.0985    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4197    0.0186    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012    0.5899    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549    1.9300   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9237    0.5050    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336   -0.4968    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -0.6056    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -0.5416    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    0.1235    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312    0.2148    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -2.0000    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -1.9359    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -2.6651    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727   -0.3025   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.4623    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    0.4276   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667    2.1923    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    1.6752    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3996    1.7659    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645   -0.5882    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5358   -0.6674   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535    1.2126    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243    1.2105   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548    2.5508   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2010    2.6161   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3112    1.2947   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0598   -0.0790    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6823    1.2946    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1086   -0.1562   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    1.0846    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    1.2088    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -2.6330    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648   -2.4974    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -3.7509    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767   -1.2553   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    1.8918    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    3.1605    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    2.2426    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70093793

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 0.12
12 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.57
20 -0.15
21 -0.15
3 -0.55
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
40 0.15
41 0.15
6 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
3 4 7 8 hydrophobe
6 10 11 12 14 15 16 rings
6 13 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
042D8BE100000002

> <PUBCHEM_MMFF94_ENERGY>
58.5384

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967816046710866785
106641 1 10953746629570228630
10763959 59 18333734641247230748
12403259 415 18341053037690662706
12730499 353 18409451358189361067
13533116 47 17531237310517618450
14251757 52 17530974626598106980
14251764 18 11674879987599981711
14461889 52 17894639171268878635
14528608 73 18272083907564682079
14933364 13 18411702080488357913
15048467 5 18408604760332558469
15183329 4 17918280835074750936
15475509 35 16082199702637678082
15961568 22 18114181896107728773
16079462 125 17968087591675917645
17980427 23 17458631189153387247
18335252 114 18271802402249238260
18335252 98 18409453596911976707
19784866 240 9943806712113783299
20157964 124 18273497857932597206
20281389 69 18259701186269999897
20645477 56 18260264136444681535
21033648 29 18339070622732103848
21049683 118 18191284148019425146
21150785 3 14045739348431147992
21279426 13 18271814540290838814
221357 26 17989209226872299656
22224240 67 18040152937934668411
23402539 116 18201437025605314302
23522609 53 9582392953629312099
23559900 14 18131347557122746744
2838139 119 18411128135102115557
2916195 48 18186516580345255689
293599 30 18410292523265565571
29717793 49 16917355826898506076
300161 21 18407755933187685115
335352 9 18342181060155394270
34797466 226 17989210322389049453
3545911 37 18409450284853387569
4073 2 18114186379610461019
4340502 62 16587740932298738274
465052 167 8358258167727710520
5104073 3 18187931638783066011
59682541 35 18186812392292027249
59682541 52 17489039192942554980
59755656 215 18410577253721842412
59755656 520 18259980496341009451
6025842 7 18271525290933374887
633830 44 18270672177610905054

> <PUBCHEM_SHAPE_MULTIPOLES>
414.05
19
2.26
0.8
22.68
0.63
-0.09
-12.25
-2.82
-0.98
0.13
-0.14
-0.23
1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.209

> <PUBCHEM_SHAPE_VOLUME>
234.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$