65270239
  -OEChem-05042417073D

 39 40  0     0  0  0  0  0  0999 V2000
    1.6562   -1.9758    1.0068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -1.2414   -0.2934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -0.1177   -0.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -1.1661    0.6845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -4.6707    0.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -0.4421   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -2.2968    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -1.0246   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    0.7895   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -3.6052   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    0.6561   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -0.2435   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    1.7850    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535    0.7707    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    1.9599   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014    2.6949    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443    1.9227    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    3.1118    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858    3.0932    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -0.1746   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128   -1.0248   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -2.0291    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -2.4027    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -3.8988   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -3.4941   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.0798   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168    1.0978   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553    1.3614    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977    2.3833   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596   -0.1309    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754    1.9962   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    3.1115   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    2.1648    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    3.5294    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961   -5.5470   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -4.8117    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177    1.9087    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    4.0238    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681    3.9904    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65270239

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 0.27
11 0.18
12 0.34
14 -0.15
15 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.82
3 -0.57
30 0.15
31 0.15
35 0.36
36 0.36
37 0.15
38 0.15
39 0.15
4 -0.51
5 -0.99
6 0.51
7 0.37
8 0.46
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 16 hydrophobe
1 5 cation
1 5 donor
3 2 3 8 cation
3 3 4 12 cation
5 1 3 4 8 12 rings
6 9 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03E3F1DF00000001

> <PUBCHEM_MMFF94_ENERGY>
29.4355

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.747

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18408880767901070843
10670039 82 17831305265843059060
1100329 8 18048884284356466067
12173636 292 18411417293543080333
12788726 201 18269822255191654279
13140716 1 18050844717272348040
138480 1 17329993490884460544
14081887 123 18267015248965096064
14123250 116 18412255159942229964
14178342 30 18263635320567946080
14787075 74 18201999928662501617
14955137 171 17760650261398322802
1741750 31 18412260636347298586
20510252 161 18341898493581815395
20723712 36 17905313032134478130
21029758 11 17688585387111188183
21041028 32 17690565603473675095
21524375 3 18261957319220305678
21665062 11 16972529036712212169
21731228 192 18266178327263780147
21864079 5 18270959025254527836
22182937 141 18342462577217023768
23419403 2 15942331154505647963
23557571 272 18196660811550465478
23558518 356 18261678194207962322
23559900 14 17544756725642130017
23845131 108 18336832975083318857
2637199 183 18267317430227170956
3091708 16 8982140818019660807
474 4 18123748647748371705
633830 44 18056762018517661845
6442390 28 18268165192368049371
6443956 14 17400920194659381823
7097593 13 17685207270999982587
7364860 26 17474671650847822071
7399639 24 17770504450210817278
7808743 9 18337677511714865748
81228 2 18042693977445920486

> <PUBCHEM_SHAPE_MULTIPOLES>
374.94
6.59
5.08
0.96
3.41
4.32
0.03
-5.68
-0.82
-2.75
-1.04
0.03
0.04
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.268

> <PUBCHEM_SHAPE_VOLUME>
221.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$