46499186
  -OEChem-04242407563D

 54 56  0     0  0  0  0  0  0999 V2000
    1.8707   -0.6145    2.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -2.9301   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    1.4665    0.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    1.3206   -0.8789 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    0.1889    0.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -0.3813   -0.1695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -0.5556    0.3955 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -0.0255   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    2.1676   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -0.6592   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    1.5335   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3431    1.9251   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.7518    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -1.3694    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -2.7041    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    1.5390    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206    0.8194    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548    1.6797   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5015    2.8900   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    1.0043   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    2.7494    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    3.4249    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   -3.4972    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2616    1.0869   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7802    3.6308   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689   -4.8566   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -5.1431   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -3.9383   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276   -0.6662   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    0.0043    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    2.3379    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    3.1482   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -0.8315   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5835   -1.6405   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    1.5060   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    2.1731   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936    2.9103   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798    2.0441    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1260    1.3126   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -0.5159   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -1.0099    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -3.2747    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    0.0819   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176    3.1795    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240    4.3662    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2032    0.8924   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466    1.7579   -2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210    0.1315   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8105    4.5641    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6348    3.0266    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8982    3.8971   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -5.5605   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -6.1069   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100   -3.6448   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 40  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  2  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46499186

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
45
76
66
65
62
31
23
82
88
92
55
63
14
100
41
52
103
12
106
109
95
46
85
60
72
89
38
54
6
32
3
80
93
110
61
15
43
33
104
78
68
69
25
108
50
8
7
98
87
83
42
4
94
5
75
96
90
67
30
91
56
39
102
86
27
81
99
36
26
48
53
70
34
107
105
18
2
35
21
20
101
49
11
77
73
24
10
79
40
74
57
9
84
16
37
44
47
59
19
28
29
13
58
22
71
97
17
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.57
10 0.27
11 0.27
12 0.27
13 0.62
14 0.12
15 -0.11
16 0.09
17 0.54
18 -0.14
19 -0.14
2 -0.28
20 -0.15
21 -0.15
22 -0.15
23 0.09
24 0.14
25 0.14
26 -0.15
27 -0.15
28 -0.01
3 -0.57
4 -0.81
40 0.37
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.55
52 0.15
53 0.15
54 0.15
6 -0.42
7 -0.54
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 donor
1 7 donor
5 2 23 26 27 28 rings
6 16 18 19 20 21 22 rings
6 4 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
02C5857200000001

> <PUBCHEM_MMFF94_ENERGY>
68.629

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18339081592843007198
10411042 1 17762903560023926635
11045515 52 17835244819403028874
11135609 187 18263916662749583989
11386260 185 17333068228931549919
12107183 9 18262791845253420042
12293681 160 17988641835469092152
12788726 201 18190734434897038914
12954195 1 18339079414345477062
12977781 61 17916048840073089686
13150687 139 18337114454112462118
13540713 5 18114729509059866786
13590594 115 17904773524461081899
138480 1 17114383641993018091
13911987 19 18337097987582629557
14190465 44 18341314674799307536
14251757 5 18339356495824039911
14556957 393 17901962055900556356
14790565 3 18195247719690771065
15064981 194 18266477549130553180
15198563 99 18195809793903673727
15276724 80 18268436913205232702
15439362 3 18195813973133471702
15444296 8 17771058586464463735
15664445 248 17335067758611804343
15775530 1 17700396250848267096
15950262 2 15939188407325181199
16087824 20 18339366383566963571
16988056 13 17258200300125359903
16993438 75 18334864943796096107
17539 30 18269554021113696814
18365409 1 18410572925080565447
19301676 85 17766020306897438950
19319366 153 18127404545665066773
19427546 20 18265058105799451774
21033648 144 17895757288204603765
21033650 10 17201384887854256632
21307412 95 17913236199583539078
2255824 54 17763461717088751219
23366157 5 17617657653625251827
23522609 53 17341815522709465857
23559900 14 17545594557744669889
23929065 36 18124861602882182688
25147074 1 17896020162120801178
266924 1 18042107908274518986
283562 15 18190178086635450898
3103668 31 18265326399854470751
38695281 34 18265054643565525429
4058900 60 18196657289740839345
4409770 3 18338237171617609419
5283173 99 18339642356014730446
5969126 39 18055070123715618838
59755656 520 18334573525742845516
6058803 2 17481414986264086433
6898599 12 18337398239860796836
7164475 11 18121224435644704748
9658208 31 18272356581836970736

> <PUBCHEM_SHAPE_MULTIPOLES>
538.69
13.88
6.6
1.09
19.6
9.53
-0.13
-16.67
5.68
-9.75
0.47
-0.26
-0.27
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1142.009

> <PUBCHEM_SHAPE_VOLUME>
300.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$