56810710
  -OEChem-06192423243D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.0292    3.3338    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -0.1951    1.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -0.4801   -2.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528    1.3692    0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847   -0.0918   -0.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -0.0059   -0.9038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2960    1.4476   -1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -0.7289   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590   -0.0398    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    2.1371   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -0.1108    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -2.1141   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -0.7690    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685    2.0242    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -2.8175   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839   -2.1449    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -0.1701    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -0.1343   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -0.2818    1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -0.2099    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -0.3574    2.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299   -0.0178   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -0.3215    1.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.6790   -2.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -0.4738   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979    1.5172   -2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629    2.0191   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -2.6519   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633   -0.2902    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448    1.5163    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282    2.0014    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    3.0711    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    0.0003   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   -3.8875   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4798   -2.6896    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   -0.3171    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823   -0.1997    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527   -0.4453    3.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -0.3839    2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285   -0.0467   -2.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827    1.4959   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    1.1159   -3.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 22  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 12 15  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 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  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 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56810710

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.57
11 0.57
12 -0.15
13 -0.15
14 0.3
15 -0.15
16 -0.15
17 0.12
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.42
23 -0.15
24 0.06
28 0.15
29 0.15
3 -0.57
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.48
5 -0.55
6 0.2
7 0.06
8 -0.14
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
6 17 18 19 20 21 23 rings
6 4 6 7 8 9 10 rings
6 8 9 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
40

> <PUBCHEM_CONFORMER_ID>
0362DCD600000003

> <PUBCHEM_MMFF94_ENERGY>
78.4269

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18200298932624247066
10369192 42 17057229254171601624
11370993 144 16773809094876750203
11595378 159 18259702289665092916
12173636 292 18196928864749244157
12236239 1 17748826323922096447
12403259 415 17418099810091989227
12553582 1 18337951315621360671
12616971 3 17385443189523710800
12714826 92 18273214213944524571
12788726 201 18260835920692260531
13009979 54 17751060445950968192
13224815 77 17675923188098911694
13583140 156 17986082207265379842
13675066 3 17275102859738327738
13782708 43 17561370586228741182
13911987 19 15142114121104619742
14178342 30 18339070502188065498
14251757 17 17418095386439555866
14910302 57 18272374126789229542
15081414 286 15984822671046971000
15806764 133 17561368387321289168
15842332 3 17822287938431797944
15961568 22 18195800989342789136
17349148 13 17095232614758678178
17844677 252 18201720686625420432
1813 80 18267580393879011679
18222031 100 18268705194427564727
19377110 9 17967811678386553608
200 152 16732974323689420699
21033648 29 17131826556105780954
21033650 10 18265072262090994984
21065201 7 18272090474548871046
21792961 116 17059793130946093356
22182313 1 17489866025333233248
2297311 6 18270976725051631663
23557571 272 18131632287626625584
23559900 14 18129675084115214030
23598288 3 17822567197158099885
25147074 1 17821729416647785076
2838139 119 14691747411538164691
312423 11 17822009792128666170
314173 85 18271241733382373983
474 4 16226622895919164740
602551 16 18341609339087840298
6049 1 17704354372681225612
633830 44 13470412218427982556
6823239 73 18131358527018047852
7615 1 17749381542950124724
90127 26 16988844955896669720

> <PUBCHEM_SHAPE_MULTIPOLES>
466.34
11.48
2.33
2.04
5.87
0.78
0.04
-2.01
0.8
-4.64
-0.12
3.72
-0.04
-1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1014.19

> <PUBCHEM_SHAPE_VOLUME>
252.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
