68541375
  -OEChem-04192415583D

 43 45  0     1  0  0  0  0  0999 V2000
   -2.1523    2.3408   -1.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    0.6131    0.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    0.0233    1.9160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -0.1263   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -0.8416    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -1.1119   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878   -2.0301    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   -2.2999   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -3.0021    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    1.7963   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728    2.3752    0.4816 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5906    1.4038    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    3.7283   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.9992   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    0.8906    1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435    0.1015   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.3676    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -0.3277   -1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -1.2591    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141   -1.2200   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687   -1.6859   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535    0.6021   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0627   -1.2027    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094   -0.1398    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326   -0.6047   -2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -1.4899   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -1.6780    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538   -2.5556    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -3.0129   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -1.9576   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -3.4765   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -3.8030    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    0.2263    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    2.5503    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    3.6557   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544    4.4442   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    4.1483    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724    1.3740   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    1.1630    2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    0.0310   -2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -1.6391    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -1.5495   -2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949   -2.3822   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68541375

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.57
11 0.2
12 -0.14
14 -0.15
15 0.16
17 0.31
18 -0.15
19 -0.15
2 -0.73
20 -0.15
21 -0.15
3 -0.62
33 0.37
38 0.15
39 0.15
4 0.3
40 0.15
41 0.15
42 0.15
43 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 2 donor
1 3 acceptor
6 16 17 18 19 20 21 rings
6 3 12 14 15 16 17 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0415DBBF00000001

> <PUBCHEM_MMFF94_ENERGY>
42.3763

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17694228768174738325
11552529 35 15553581045999591310
11582403 64 15249237112268823696
12363563 72 18341043103399859759
12403259 327 16056608711124322067
12553582 1 18410291423759232111
12633257 1 16917076580825303059
12714826 92 18408887308766341109
13533116 47 17839185452830817891
13726171 33 18125193547714360892
13994607 96 8357957949524393163
14251751 93 18115029576216518286
14251757 5 18334583390881830023
14251764 30 17678198159652134643
14429115 67 17415265411462057575
14863182 85 17038389255230175885
16752209 62 18189599580415263757
18981168 100 10015040827544914857
20291156 8 18335706082485188015
20645476 183 17751356166981057125
20645477 70 17905875235085109311
21427221 339 12175628330676069590
21591331 117 17824571723041380875
21634736 98 18187373159447272956
21713013 43 17240762934439832827
21731516 1 18335978787339029777
23557571 272 18340193129593930320
23559900 14 18198614450935113690
238078 22 18339092526943941796
314173 41 18338240469740672271
4921388 177 18196661691897571348
5283178 26 17774736319493899695
574716 61 17240493498087440510
602551 16 18270117899322983306

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
7.99
3.43
1.59
2.02
1.74
0.13
-6.84
-0.58
-2.13
-0.23
0.57
-0.21
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.925

> <PUBCHEM_SHAPE_VOLUME>
229.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$