71204074
  -OEChem-05052418383D

 39 41  0     0  0  0  0  0  0999 V2000
   -4.0228    2.0325    1.9855 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4431   -0.0311    2.3504 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772    1.3126    1.3341 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -0.5662   -0.3062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -0.3195   -0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -2.1196    0.7083 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753   -0.0525   -0.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    2.0503   -0.6637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853   -0.4920   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268   -1.2886   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932    0.5796    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0601   -0.8333   -1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0759    1.3099   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543   -1.0777    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944    0.9636    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430   -0.1029   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6509    0.9687   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -0.8938    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -2.3483    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -0.1148   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -2.8227    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    1.2740    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209   -0.7244   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    2.0002   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060    1.2959   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -2.2368   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -1.5578    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    0.3681   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756   -1.6634   -2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885    2.1484    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903   -0.3681   -3.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938    1.5373   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678   -2.9779    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -3.8110    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    1.8166    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -1.8032   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    3.0842   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980    2.9878   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9324    1.5320   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  2  0  0  0  0
  8 25  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71204074

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.34
10 0.51
11 -0.14
12 -0.15
13 -0.15
14 0.41
15 1.16
16 -0.15
17 -0.15
18 0.62
19 -0.15
2 -0.34
21 0.16
22 -0.15
23 0.16
24 -0.15
25 0.41
28 0.4
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.87
5 -0.62
6 -0.62
7 -0.62
8 -0.9
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 donor
1 8 donor
3 4 5 14 cation
3 5 6 18 cation
3 7 8 25 cation
6 5 6 14 18 19 21 rings
6 7 20 22 23 24 25 rings
6 9 11 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12

> <PUBCHEM_CONFORMER_ID>
043E7CEA00000002

> <PUBCHEM_MMFF94_ENERGY>
78.485

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.739

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 15068624851041626194
10670039 82 17989207027643140368
10763959 59 17530684308267461284
10871710 139 18202003171410465049
11036077 4 12540695925378155961
11089746 13 18342452634641630684
12236239 1 18271803497697838431
12390115 104 18261969551825481706
12403259 118 16588030159802311142
12788726 201 17631730449094154985
13103583 49 12324246069969529722
13583140 156 16226323810906555704
13631057 29 18265046024226162623
13668630 136 12895352209283286684
13673619 4 14620506891804411455
13690498 29 17914879058712367015
14251757 5 17488449936030076847
14528608 73 18411691101929431550
14848178 96 18337106864947506240
14931854 50 18273493472544518028
14950920 106 13551477007209380814
15183329 4 17988931050767556486
15348495 7 15285643226654419076
20612939 158 18337105670957426726
21033648 144 18260828193761577023
21033648 29 16878225281623100983
21033650 10 16486983872762554883
21304303 64 18187644674959937733
21315763 76 18409722993659883700
2297311 6 16271921636859354831
23559900 14 16271344397354535043
2748736 6 18334850675930731524
2838139 119 18201726163062390768
312425 54 13623520269289990800
34797466 226 15697985362646903482
3610482 184 17202227199074585392
465052 167 10087641537625152508
474 4 18408040697629446186
5104073 3 17675920984554271579
5281201 14 14405174080075100499
5364581 5 15430896456092926172
543368 44 18413105074215099661
5718773 13 11887413374021979588
6034566 193 17751376190007756988
633830 44 18269567060660800594
6608658 132 18131352990214704001
6823239 73 16199855207314304179
7970288 3 10952055562985269836
8863177 126 12750656526375896149

> <PUBCHEM_SHAPE_MULTIPOLES>
467.76
16.14
2.37
1.62
10.87
0.8
-0.29
-10.81
5.46
2.13
-0.54
-3.55
-0.4
-1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1026.398

> <PUBCHEM_SHAPE_VOLUME>
252.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$