68738304
  -OEChem-04232407203D

 63 66  0     0  0  0  0  0  0999 V2000
   -5.4334    1.4263    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895    2.1147   -0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116    0.7222   -0.8884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    0.9543   -0.5512 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732    0.1079    0.4067 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390    0.8351    1.5658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    2.0500   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.3117   -1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    2.0202   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -0.3811   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7205    0.5317   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    1.0755   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2705   -0.8677   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    2.1941   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6925   -0.9126   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    2.3285   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    1.3537    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.2727    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7296   -0.6977   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809   -1.1724    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    1.4655    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0550   -0.7425   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3062   -1.2172    1.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3434   -1.0021    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7244    0.8748    1.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507   -0.5150    2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527   -1.2399    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7606   -1.0508    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2718   -2.0469    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354   -1.1025   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2737   -2.7165   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374   -1.7718   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3565   -2.5789   -1.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    2.7803   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    2.3571   -1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -0.0386   -2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -1.2964   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    1.8288    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375    3.0110   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -1.0700   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041   -0.7798    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604   -1.5483    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139   -1.2034   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    2.9473   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    3.1983   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -0.5457    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5180   -0.4925   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1817   -1.3398    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8542   -0.5713   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5181   -1.4185    2.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7463    1.3443    2.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981    1.5127    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939    0.3824    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3792   -0.4306    2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139   -1.1221    2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8795   -1.7476    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4257   -1.3944    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0847   -0.0564    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228   -2.1651    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2822   -0.4749    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321   -3.3448   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2801   -1.6642   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3579   -3.0999   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 21  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  6 53  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  2  0  0  0  0
 14 44  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  2  0  0  0  0
 20 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68738304

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.37
11 0.57
12 0.41
13 0.2
14 -0.15
15 -0.14
16 -0.15
17 0.09
18 0.16
19 -0.15
2 -0.57
20 -0.15
21 0.54
22 -0.15
23 -0.15
24 -0.14
25 0.3
26 0.14
27 -0.14
28 0.14
29 -0.15
3 -0.66
30 -0.15
31 -0.15
32 -0.15
33 -0.15
4 -0.84
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.62
50 0.15
53 0.37
59 0.15
6 -0.73
60 0.15
61 0.15
62 0.15
63 0.15
7 0.3
8 0.3
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 6 donor
3 4 5 12 cation
6 15 19 20 22 23 24 rings
6 27 29 30 31 32 33 rings
6 3 4 7 8 9 10 rings
6 5 12 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
0418DD0000000003

> <PUBCHEM_MMFF94_ENERGY>
97.0634

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10168742 298 16588026801475885803
10533779 1 11747524764742224590
10533779 47 18272095993845837667
10625338 131 14405196040691343259
10666366 153 18260823774387565485
11456790 92 16056879151950189619
11607047 141 14979961355630063686
11607047 191 8862645869914240332
12522641 24 17561358505197542946
12838862 33 11167941338462382467
13617811 41 17167860842910698126
14202775 3 18187367692920153227
14675020 138 14979960264017736220
15461852 350 15864065465057726319
15510800 12 18259992577941095099
15773879 343 17458063763918098459
16067689 302 18341334388509889558
1754911 235 11746937581437690123
1818759 1 18114183042815867435
19301679 30 18412826850729611772
19302320 297 14261342587737785506
19315958 150 17988635329653291706
20105231 36 18412829054011080310
2026 5 18338233748444655446
20554085 129 12463568483171481316
20578428 11 17531250613139434388
20982279 24 18261127244182533859
21102433 48 18269552910284411831
21267235 1 18333729121792158213
21362267 313 17060349491760266491
21781051 124 17821736052129937394
21792965 106 12246861295405002483
21867018 265 13840278013333250553
22864921 267 17346323678853103078
23569943 247 17757828928058243042
23576562 1 11603121491116809795
25269216 80 17895195464049150316
306946 40 12391516348306420875
3383291 50 18335136496686631627
4461854 278 18201720660803928167
504579 68 14779552291795430927
54039377 194 18412547583201989630
6201320 215 17203335443420725873
6289498 60 14692585311938805091
9831232 110 18335979758513335614
9937071 3 18408038519985893435
9962374 69 18340197592096326767

> <PUBCHEM_SHAPE_MULTIPOLES>
647.46
36.59
2.61
1.57
38.5
0.13
-0.47
-26.71
-9.05
-4.62
0.73
-1.27
-0.43
3.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1384.139

> <PUBCHEM_SHAPE_VOLUME>
355.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$