70638911
  -OEChem-04252401293D

 64 66  0     0  0  0  0  0  0999 V2000
    4.4883    2.0711   -1.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752   -3.3923    1.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1286   -0.8144   -1.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    2.6410    1.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1877    1.6893   -0.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548   -0.6550   -0.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647    0.8228   -0.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -1.6082    0.7913 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971    2.0032    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532   -0.4619    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3529    1.9560   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2077   -0.5564   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    0.1808   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -2.0751   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0198    0.6456    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -0.2849   -1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -0.1700    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -2.4728    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    0.9790   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -2.1846    0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -1.2845    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -1.4502    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -0.6277    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718    0.6330    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8762   -1.1101   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0320   -0.3318   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275    1.4115    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0577    0.9289   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0185   -2.1121   -1.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7427    3.0587    1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3132    2.5711   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    2.0158    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264    2.9221   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   -1.3326   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7087   -0.4964    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9036    2.8044    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3952    2.0500   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2424   -0.6014   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571   -1.4813    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399    0.0563   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    1.2428   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921   -2.6994   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -2.2821   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0340    0.5975   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130    0.6123    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669   -0.0810   -2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067   -1.0680   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    0.4172    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    0.0874    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -2.3857    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616   -3.5209    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -0.5286    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -2.2451   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720    0.9931    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024   -2.0975   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9808   -2.3349   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8531   -2.8832   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632   -2.1367   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345    4.0543    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    3.1658    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946    2.4082    2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2625    3.1059   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3188    2.0083   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    3.3027   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5 28  1  0  0  0  0
  5 31  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  3  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70638911

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
12
39
33
34
20
72
44
86
88
56
80
7
111
106
100
81
75
49
41
110
30
31
82
69
113
89
97
14
53
54
85
87
77
93
107
28
104
109
91
99
90
61
5
47
112
74
84
8
60
51
70
96
102
65
10
94
63
19
101
3
9
37
67
6
73
76
18
68
15
64
24
32
2
108
55
114
45
25
59
4
66
79
38
57
98
21
105
29
23
48
16
78
1
83
58
62
92
95
17
43
36
46
27
11
103
13
71
42
50
52
35
22
26
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.3
13 0.27
14 0.27
16 0.33
17 0.3
18 0.3
19 0.57
2 -0.57
20 0.62
21 -0.14
22 -0.18
23 0.03
24 -0.15
25 -0.15
26 0.08
27 0.08
28 0.08
29 0.28
3 -0.36
30 0.28
31 0.28
4 -0.36
5 -0.36
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.81
7 -0.66
8 -0.66
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
6 23 24 25 26 27 28 rings
6 6 8 13 14 17 18 rings
6 7 9 10 11 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0435DD3F0000000C

> <PUBCHEM_MMFF94_ENERGY>
104.8847

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.683

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 12468637201584487779
10595046 47 18343019961225229559
10670039 82 18412823586364257681
11475781 23 18341906186290301150
12082328 90 17847062172893609823
13248334 5 18046061558519892610
13673619 4 11672068536442313474
13914758 101 18342181055807841754
14394314 77 18335986372663679685
14556957 393 15410349848356173800
15183329 4 18259703406910244042
15289351 153 18412543185762139970
15301273 46 12901536928178064538
15461852 350 18060138777587630190
1577012 14 18335415743054908491
18608769 82 18264497342169676507
19246450 95 8069763926967787999
20715895 44 18334582369412894758
21033648 144 17894909608048145687
21033648 29 15936690359872610359
21150785 3 17346319327460368694
21267235 1 10519982664508035667
21298829 104 18333733502658663789
21315763 76 17967535700661838525
21585481 151 9007059080046807821
21774942 28 18201165356371483488
2748736 6 18259988197037549236
2838139 119 18336266824719911174
3504750 166 7853560298456640193
3633792 109 18411985728914076226
3918712 181 18410005524893074976
393628 179 18272081747486984648
4144715 1 17533793864674154650
445580 204 18413111645103579984
44880568 143 17631748084003551304
4918590 53 17968105222031676803
5385378 56 17748822987128640498
54039377 194 11023822886048033137
543368 44 18410577267371537793
563151 74 15936405620155882929
6058803 2 18051965932356353811
6371009 1 18334580152772641316
999808 66 11240001174172604029

> <PUBCHEM_SHAPE_MULTIPOLES>
593.68
28.06
3.22
1.33
23.38
0.37
-0.06
15.11
-8.28
-3.03
0.82
-1.64
0.08
-2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1230.132

> <PUBCHEM_SHAPE_VOLUME>
339.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$