60538296
  -OEChem-04192406463D

 43 45  0     0  0  0  0  0  0999 V2000
   -4.4122   -1.6679   -0.3737 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632    2.8259   -0.0595 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -2.0703    0.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7216   -2.2994   -0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446   -1.4302    0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    0.0468    2.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797    0.3013   -0.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578    0.0618   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    0.8975    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8513    0.6004   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    0.3718    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    2.2719    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332   -1.8964   -1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502   -0.1387    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0769    1.9749   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089    2.8106   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -0.5751    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -0.1361   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -1.0060    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -1.0087    1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -0.5697   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -0.6647    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    0.7230    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252   -1.2818   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830    1.4935   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9590   -0.5111   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    0.8766   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6178   -0.0267   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    2.9342    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657   -2.9664   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -1.5210   -2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -1.3689   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    0.6088   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052    2.3948   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844    3.8808   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -0.6069    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    0.1964   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587   -1.3478    2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.5787   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    1.2280    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   -2.3622   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803   -0.9915   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    1.4768   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 25  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60538296

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.2
10 -0.15
11 0.54
12 -0.15
13 0.11
14 0.12
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.19
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 0.19
26 -0.15
27 -0.15
28 0.15
29 0.15
3 -0.65
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.17
6 -0.57
7 -0.55
8 -0.01
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 14 17 18 19 20 21 rings
6 22 23 24 25 26 27 rings
6 8 9 10 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
039BBDB800000001

> <PUBCHEM_MMFF94_ENERGY>
87.5688

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.62

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13479143388703354262
10076449 9 18413105092370901691
10366900 7 16343695505004599339
10595046 47 18409164411281851554
10906281 52 16950861249295820530
11089746 13 18260268538791493322
11315181 36 17989208144307977755
11991303 11 17274815891635590366
12236239 1 18261108556368059879
12821665 9 18336265751220842669
13533116 47 17241039891474672890
13685833 64 10952045646285116600
13690498 29 18201711916756148807
13782708 43 13973967580356326732
14251764 18 11312047760731565722
14528608 73 18408041819127340490
14856354 85 15984555523685935879
14933364 13 18411421700359088204
15183329 4 18272373040631936744
15348495 7 10665239163213174606
17844677 252 18342745126162021708
17980427 23 17967822651611017095
20511986 3 17968648337910299629
21641784 216 16773526486129206464
21792961 116 17561086869479242918
2303208 19 16773790424485096314
23081809 10 17967810531535359586
23516275 100 18189892188275903900
23559900 14 18201708575107906409
23569914 2 17691634109971158992
24771293 8 17822576109885444860
2838139 119 18334577966897680952
300161 21 18040433265627525299
328310 630 17531258269910549908
34797466 226 18130515184018455684
394071 54 16298677165800274500
4073 2 18114187445078724994
4169191 19 16806180981015480724
4340502 62 11097865099207028000
44317340 157 18059855108278374064
497634 4 18409727357277714565
504579 68 18410002226246649006
5265222 85 18273210941280087671
6328613 192 18409166584583003373
7226269 152 14851605483623931212
77296 10 18342178929097553236

> <PUBCHEM_SHAPE_MULTIPOLES>
523.76
19.81
2.45
1.3
16.46
0.84
0.15
5.76
-6.01
-2.71
-0.33
-0.26
-0.43
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1129.694

> <PUBCHEM_SHAPE_VOLUME>
291.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$