4415447
  -OEChem-04192406133D

 31 31  0     0  0  0  0  0  0999 V2000
    4.0889    0.7898   -0.1773 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035    0.9958    0.5301 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    2.6752   -0.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    0.7139    0.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -0.9920    0.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679    1.1932    0.4799 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835   -0.6619   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -1.9587   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    0.9530   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264   -0.4259   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647    1.7393   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -2.5459    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    1.5330   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -2.0814    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584    0.3484    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -2.2759   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -2.6774   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362   -1.8639   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -1.2209   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    2.8170   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204   -1.8818    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818   -3.5123    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489   -2.6996    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -2.9810    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868   -1.8942    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -0.1657    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -1.2457    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    2.1935    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942   -1.3886   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227   -2.4823   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911   -3.1205   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4415447

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 -0.15
11 -0.11
13 0.72
14 0.3
15 0.5
19 0.15
2 -0.38
20 0.15
26 0.37
27 0.37
28 0.37
3 -0.57
4 -0.43
5 -0.73
6 -0.43
7 -0.14
8 0.18
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
5 1 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00435FD700000001

> <PUBCHEM_MMFF94_ENERGY>
19.7327

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.094

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342738524945364123
10447042 23 18200301255784660455
10616163 171 18271251620059596263
11159736 12 18412820296086979679
12410352 35 18411134706080682098
12555020 224 18339635651897725431
12596599 1 18058466338533822298
12633257 1 18271535182395375491
13167823 11 18412830204755691251
14576447 43 18339643468094716726
15196674 1 18411985771098585043
15342816 4 18340214067484995862
15537594 2 18336565857507220490
18186145 218 16081374093531909737
19141452 34 18341054038798051785
20281475 54 18410857654967570660
20291156 8 18411420617779377163
20621476 51 18048303454185835714
20621476 91 18191279651832257130
20626108 58 18341884225378958235
20645477 70 18408889503362701966
21054139 6 18194687188437005508
21315759 227 17897725602870536851
221490 88 18263373640478324336
22485316 2 18410858762989966297
23402539 116 18260265274136644496
235170 7 15357706283410985322
23559900 14 18344144782884187168
4283 87 18334851676072770082
5104073 3 18342742927012218507
556388 4 18337668727794549979
633830 44 17168150043953598057
76465 3 18335133151381341690
9709674 26 18335991972672552315

> <PUBCHEM_SHAPE_MULTIPOLES>
316.16
10.61
2.95
0.88
4.67
0.98
-0.04
5.74
0.46
-0.29
-0.18
0.24
0.38
-1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
611.145

> <PUBCHEM_SHAPE_VOLUME>
194.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$