71204031
  -OEChem-05072404143D

 42 44  0     1  0  0  0  0  0999 V2000
    2.4700    3.0460    0.9671 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    1.5991    1.5751 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    1.3309    2.1802 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -2.3576    0.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414   -1.0691    0.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -2.1554   -0.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    2.4505   -0.8446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    1.0671   -1.6675 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928   -1.1997    1.0561 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3449   -0.4513   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    0.9326   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -1.6683    1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -1.1568   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -2.2767    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    1.6113   -1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497    1.7093    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -0.4782   -2.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    0.9059   -2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -3.4523    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -1.0811   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179    0.1897   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -3.3298   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    1.2460   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    0.3816    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757    1.6068    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974    2.5998   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -0.5738    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -3.2295    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -2.1695    2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -0.8429    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857   -2.3871    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -2.2368   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767    2.6888   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -1.0276   -3.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    1.4340   -3.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -4.4169    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -4.1988   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761   -0.4091    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4347    1.7794    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749    3.5734   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529    0.4499   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    1.8593   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  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 20  1  0  0  0  0
  6 20  2  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71204031

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.34
10 -0.14
11 -0.14
13 -0.15
14 0.41
15 -0.15
16 1.16
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 0.62
22 0.16
23 0.41
24 -0.15
25 -0.15
26 0.16
28 0.4
3 -0.34
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.87
40 0.15
41 0.4
42 0.4
5 -0.62
6 -0.62
7 -0.62
8 -0.9
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 donor
1 7 acceptor
1 8 cation
1 8 donor
3 4 5 14 cation
3 5 6 20 cation
6 10 11 13 15 17 18 rings
6 5 6 14 19 20 22 rings
6 7 21 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
043E7CBF00000001

> <PUBCHEM_MMFF94_ENERGY>
86.7878

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.814

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18264791894793886197
10498660 4 18189055468046082111
10764073 3 18126540377192177898
11640471 11 16518491663168486710
12156800 1 11755749157695935126
12173636 292 18411976979806978087
12422481 6 17606929882150681776
12596599 1 17560795499055877829
12633257 1 18338778066570769528
12788726 201 17829618610050504543
128993 33 18260835894700891293
13140716 1 18336818719749383235
13224815 77 17894346709243344359
13965767 371 18116134602492430368
14081887 123 18124306370621059815
14178342 30 18264762345139288584
14251757 17 18059870466485052712
14386348 128 18407761430344858429
14848160 33 10375285805191231221
14955137 171 18119809097391463130
150020 26 17899407585088098467
151778 21 18191318086945819021
15238133 3 18124318194523841369
15664445 248 17546447142727951335
18981168 100 18337093636105141871
20465049 17 18193020143603756031
20600515 1 18058152943903201602
20905425 154 18053934327956037434
21864079 5 18334020475462389295
23557571 272 18051975023905274759
2637199 183 17824287958540944630
3052486 1 18043811107234980780
350125 39 18408597059298357187
3797600 57 16010744833775468818
5048184 11 18334866025653094189
5252454 2 18334867103658159053
57091435 65 17676491610009648868
57527585 21 17626939030370190685
633830 44 17845653647471049969
7097593 13 17460865199170594427
7288768 16 15073168230798556884
7399639 24 17484802967344809214
7808743 9 18262815084503709668
81228 2 18118122713110964751

> <PUBCHEM_SHAPE_MULTIPOLES>
488.34
7.68
3.8
1.94
4.86
1.72
-0.18
-4.41
-0.28
1.61
0.3
-2.66
-0.62
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1069.104

> <PUBCHEM_SHAPE_VOLUME>
264

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$