8292
  -OEChem-05102420563D

 35 35  0     1  0  0  0  0  0999 V2000
   -4.8318    0.4887    0.1385 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.9421    0.1417   -2.3873 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    0.0092   -0.4533 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -0.7449    0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -0.8073    0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    1.3996    0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377   -0.6164    0.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -0.4613    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795    0.1164    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792    0.8393    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   -1.4757    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    1.1291    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.1861    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -2.2041   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    2.3621   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448   -2.7123    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    3.5370    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    0.1852   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818    1.6536   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -2.4914    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    2.1490   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623   -1.9937    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -2.7047    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -2.4037   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    1.9066   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    2.6836   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465   -3.7900    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004   -2.2104   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083   -2.5092    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    4.2991    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    3.9894    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    3.2366    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815    0.9022   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293    0.3183   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7709   -0.8356   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8292

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.24
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.28
15 0.28
18 0.19
19 0.15
2 -0.68
20 0.15
21 0.15
22 0.15
3 1.49
4 -0.35
5 -0.55
6 -0.55
7 -0.5
8 0.08
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 acceptor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000206400000001

> <PUBCHEM_MMFF94_ENERGY>
28.2975

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17704075127267256417
11543360 7 17203611531959547277
12403259 226 18262797354725698164
12403259 415 18040433279018965981
12403260 363 18271803480433527529
12516196 113 18341049598102872906
12616971 3 18060702775971669525
13533116 47 18409169913335274827
13675066 3 17895196640474472059
13760787 5 18343580742457017021
13955234 65 18340768234362341200
18006028 8 18266737992401208950
18186145 218 18335709347050690693
200 152 18202279161360185771
20369508 70 18411140208366064630
20645477 56 18187927339146067041
20645477 70 18343591753999179966
21065201 7 17022624186864763659
21452121 103 18410004468441344280
21859007 373 17533191133858379821
23402539 116 18200868457955904567
23557571 272 18051711119591714551
23559900 14 18411416220065260210
3286 77 18336549317772728228
3545911 37 18262805180082160865
5104073 3 18410302427924212403
59755656 215 18409448116106464900
633830 44 18130516262556322309
67856867 119 18200866370353924408
7364860 26 18411420627002074282
77188 2 18267867178015561672
9709674 26 18334860570854834659
9981440 41 17905602556090807480

> <PUBCHEM_SHAPE_MULTIPOLES>
358.5
10.89
2.85
1.3
8.25
1.5
1.04
-2.13
-0.1
-5.96
-1.03
0.02
0.15
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
673.96

> <PUBCHEM_SHAPE_VOLUME>
224.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$