16187882
  -OEChem-04192420533D

 44 46  0     0  0  0  0  0  0999 V2000
   -1.1629    2.9811   -0.8677 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650    0.6014    1.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    2.6804   -1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.8158    0.5588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    1.2932    0.8099 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -0.5521    1.6499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -0.9436   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267    0.2142   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420   -2.0200    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    1.5332   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    0.4244    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    1.6179    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -2.2105   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    0.0537   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025   -2.4069    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -2.3411   -1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -1.2090   -2.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    3.0927    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.3374   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    0.3936    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372   -1.3131    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864    0.5619   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579   -0.3168   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243   -1.3877    1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732   -2.2684    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -2.8434    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -1.8028    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    2.5743    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -3.1342   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    0.9034   -2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326   -1.5941    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668   -2.6464   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6157   -3.2856    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -3.3259   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -1.3022   -2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    4.1423    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    2.7443    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    1.1266    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144    1.3043   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480   -0.2169   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -2.1423    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -1.8570    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225   -3.2286    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293   -2.4737   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16187882

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.33
10 0.07
11 0.62
12 -0.14
13 -0.15
14 -0.15
16 -0.15
17 -0.15
18 0.29
19 0.57
2 -0.57
20 0.43
21 -0.14
22 -0.15
23 -0.15
24 0.16
25 0.14
28 0.15
29 0.15
3 -0.57
30 0.15
34 0.15
35 0.15
38 0.37
39 0.15
4 -0.48
40 0.15
41 0.15
5 -0.55
6 -0.62
7 0.12
8 0.03
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 donor
6 4 7 8 10 11 12 rings
6 6 20 21 22 23 24 rings
6 7 8 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
00F701EA00000006

> <PUBCHEM_MMFF94_ENERGY>
76.1625

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 144 17060040537841369578
11370993 70 10087646987400555216
12422481 6 18130239146238226683
12553582 1 18339348773488250286
12597179 24 17835234550563673861
12633257 1 18411430488030864305
12839892 36 17845663663361112871
13103583 49 18341061739241774025
13140716 1 18341896294485233025
13533116 47 18118687862425284539
13726171 33 18125752074263183668
14251764 30 18334016069074389522
15403338 16 17968090863955862947
15537594 2 18261688033592954784
16110190 28 18343862221718282056
17349148 13 17916304029923495919
17357779 13 13407374927647973212
1813 80 17676485102828441900
19319366 153 17760097606507864564
20291156 8 18335135397586031320
21033648 29 16773806869730081106
21095088 737 10737292312023280510
21304304 249 18410016520704859595
21403212 168 17916304931692567545
22950370 63 18335426755350646168
23559900 14 18042398196460414173
23566358 27 18189058766718414084
23598288 3 18336819793522907740
238918 7 17773597109530476830
2818148 4 18265335182423780804
465052 167 18335996328175526929
56633871 153 18272929461829438663
57724786 102 14692289612161628914
6034566 193 10663251331805139115
6786 2 16160996048506989037
7097593 13 18125718134760924421
7970288 3 18335416855425551906

> <PUBCHEM_SHAPE_MULTIPOLES>
491.66
10.4
3.54
1.67
7.75
1.43
-0.34
-7.74
4.85
-1.06
-0.51
-0.35
-0.52
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.999

> <PUBCHEM_SHAPE_VOLUME>
276.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$