56096974
  -OEChem-05072410443D

 46 49  0     0  0  0  0  0  0999 V2000
    3.4573   -4.0278    0.9423 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -3.5385   -1.3097 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    1.4138    1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    1.6682   -0.9036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277    1.0770    0.8338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    1.4310   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    2.4608    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    2.0826   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    3.3684   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -0.0540   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    1.6371   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793   -0.9784   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -0.4722    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043    1.9098   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    1.3133   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -2.3207   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -1.8146    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -0.0571   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -2.7388    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    1.9851    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -0.1783    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269   -1.2097   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    3.4093    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646   -1.3993    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -2.4379   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -2.5289   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    2.8985    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.1576    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524    1.6559   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    2.1757   -2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    4.0445   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    3.9447   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    1.8607   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -0.6670   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    0.2253    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    1.5319   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    2.9991   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -3.0409   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914   -2.1411    2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541    1.2918    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -1.1565   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    4.0196   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219    3.5853    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763    3.7608    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4989   -1.4712    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -3.4930    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  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 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56096974

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.19
10 -0.11
11 0.57
12 -0.15
13 -0.15
14 0.24
15 -0.18
16 -0.15
17 -0.15
19 0.19
2 -0.19
20 -0.33
21 -0.15
22 -0.15
23 0.18
24 -0.15
25 0.19
26 -0.15
3 -0.57
33 0.37
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.65
40 0.27
41 0.15
45 0.15
46 0.15
5 0.03
6 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
4 6 7 8 9 rings
5 5 15 18 20 21 rings
6 10 12 13 16 17 19 rings
6 18 21 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0357F8CE00000001

> <PUBCHEM_MMFF94_ENERGY>
55.7307

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341618182277407159
11552529 35 18130792312699460513
11578080 2 17677034781359182588
12107183 9 17978517438254225801
12553582 1 18053939830014696415
12633257 1 18196655098958923655
12788726 201 18340771558782962089
12839892 36 18193253390946614040
13122387 1 18410568517711701399
13140716 1 18339357461748355417
13224815 77 18114176475368006857
13533116 47 18412823595217728125
13631057 29 18055637475609624205
14117953 113 17618785751932741199
14178342 30 18340475781307400736
14725015 67 16682882459704127375
14863182 85 18043819899259999748
150020 26 17488472866565467382
15250474 111 18411133658234827143
15403338 16 16521592990439012027
16110190 28 18194959652483164738
17349148 13 17532079665374214064
17492 89 18409450293132761571
17818456 19 18198066884996170137
1813 80 17458630068467284997
20567600 347 18189897707207125248
20681651 13 18201163234399215873
21421861 104 18409169947578877850
22393880 68 18341623645845508188
23559900 14 17987809483892118716
23566358 27 18334582338942117444
340366 18 18119249463089340869
3737641 26 18266754647529755787
463206 1 17546444935183664527
5309563 4 17545888586758611387
6287921 2 18411131463638680682
6433294 58 18411982494033282918
6823239 73 17987817223707997006
7097593 13 18338229375850715804
9709674 26 18261681453433811216

> <PUBCHEM_SHAPE_MULTIPOLES>
504.69
9.83
4.81
1.25
3.26
1.43
0.11
1.81
0.81
-1.65
0.14
-0.64
0.28
-2.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1109.416

> <PUBCHEM_SHAPE_VOLUME>
273.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$