72678418
  -OEChem-04262410113D

 70 74  0     1  0  0  0  0  0999 V2000
   -0.3384    4.4676    1.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    3.6601   -0.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -2.9658   -1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2019   -3.8528    0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    2.6929    0.0588 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -1.1183   -0.7327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041    0.6802    0.2154 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -2.7223    0.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    0.2558   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    1.7766   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    0.0720   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -0.5616   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -0.1952    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    2.5906    0.0506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1407    1.1473   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.6124   -1.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -0.2893    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    3.8823    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -1.1113   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    3.7177    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    5.1335    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918    4.4100   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124   -0.6938    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    5.1681    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    3.3861   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -2.5006   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045   -2.3113   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -1.5866    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -3.4056    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959   -2.9528    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366   -3.9335    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302   -5.1224    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -3.7790    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5025   -3.3260    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083    1.9775   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    2.0241   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -0.1554   -2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -1.5951   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -1.1867    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    0.4806    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5578    0.3802   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -1.2469   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -0.6533    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3481    2.9754    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242    4.9753    2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    6.0143    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048    5.0658   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    3.6700   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    1.2559    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    6.1611   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    4.5919    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    2.8432   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    4.3462   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -2.8855   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519   -1.1715    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -4.4725   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872    4.1695   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -2.2590    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404   -4.1129   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098   -6.0486    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -5.2515    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878   -4.9861    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250   -4.6799    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643   -2.9328    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603   -3.5943    2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8738   -2.7402   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329   -2.7638    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 25  1  0  0  0  0
  2 59  1  0  0  0  0
  3 27  2  0  0  0  0
  4 30  1  0  0  0  0
  4 34  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
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  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  7 51  1  0  0  0  0
  8 27  1  0  0  0  0
  8 31  1  0  0  0  0
  8 60  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  2  0  0  0  0
 19 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 28  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 29  2  0  0  0  0
 26 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72678418

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
52
33
36
20
38
13
27
45
5
43
35
28
34
30
50
4
44
18
6
40
37
19
26
41
53
1
32
24
12
39
21
31
48
51
15
8
14
22
29
49
9
17
47
10
23
11
46
42
7
25
16
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.3
11 -0.18
14 0.48
15 -0.33
16 0.3
17 0.3
18 0.05
2 -0.68
20 0.58
23 -0.15
25 0.28
26 -0.15
27 0.69
28 -0.15
29 -0.15
3 -0.57
30 0.08
31 0.3
34 0.28
4 -0.36
5 -0.66
51 0.27
56 0.15
57 0.15
58 0.15
59 0.4
6 -0.66
60 0.37
7 0.03
8 -0.73
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 7 cation
1 7 donor
1 8 donor
3 31 32 33 hydrophobe
4 18 21 22 24 rings
5 7 11 15 19 23 rings
6 19 23 26 28 29 30 rings
6 5 9 10 11 14 15 rings
6 6 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
0454FC1200000002

> <PUBCHEM_MMFF94_ENERGY>
85.655

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17836644128511482752
102385 1 18410854378303702029
10906281 52 17540265667282580993
10930396 42 17760895504531402840
1100329 8 18268721510976965753
11135609 149 18122602089671854511
11534866 41 17539416844274920451
12202916 173 17768227043263965783
12788726 201 18120677742085054574
13140716 1 18339933692611029089
13692114 37 16898210339982963579
14150023 79 17836367425328340223
14725015 67 18124319556830736692
14790565 3 17331124304825630005
14844126 61 18119250558432375115
14863182 85 17758968407965612885
15324884 4 17988352659889929724
15420108 30 17480861252355421135
15775530 1 18410003364898909069
15815584 197 17690024622056452830
15927050 60 15742761140191479765
16728300 4 17973690814516429008
17818456 19 17831303800868157806
20028762 73 16976466950454681127
20600515 1 17913780413966448024
20775438 99 18051094199775987797
21703447 108 18338518654640773423
22956985 138 18335978766091176712
23559900 14 18411976970599539943
3383291 50 17905890280144829891
3418910 222 18337671920394868746
4144715 1 17765146169710113018
4461854 278 16895410974693896211
5385378 56 17981620569642454163
59755656 215 17907582776722452301
6679774 75 17832408071651741728
70251023 43 18334300911363236035
79837 15 17474396768413899722
9981440 41 17112419909572303160

> <PUBCHEM_SHAPE_MULTIPOLES>
656.3
10.49
9.38
1.34
11.04
0.39
0.32
-12.14
-3.26
-13.5
-2.89
-1.17
-0.18
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1403.177

> <PUBCHEM_SHAPE_VOLUME>
362.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$