60602296
  -OEChem-04232403083D

 67 70  0     0  0  0  0  0  0999 V2000
    2.6543   -3.2078    1.8079 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    0.9843    0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -1.8005   -1.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -3.9874   -0.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    2.8907    0.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    1.2303   -0.9757 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -1.8807   -0.4105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    1.8164    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    3.4030    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    0.5518    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8270    2.4612   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703    0.7335    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935    1.3578    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    3.9881    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    3.6441    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    3.3109   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    3.6596    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    3.0088   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    2.9935   -1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    3.3418    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414    2.6699   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    0.5192   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335   -0.9467   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -1.7594    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -2.6228    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -2.9720    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991   -2.4090    1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -2.2124   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -4.0693    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -2.5501   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -3.6473   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -4.4068    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -0.6960   -2.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4226   -3.3965    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.4849    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598    2.1852    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    3.6454    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    4.3416   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -0.2325    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    0.1887    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675    2.0130   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218    3.0522   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1077   -0.2456    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7803    1.3307    2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4197    1.7491    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8088    0.5686   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    4.2960    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609    4.8820    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    3.2989   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    3.9156    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    2.7359   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    3.3550    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    3.1436   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    3.0596   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    0.7609   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354   -1.3459   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -1.0491   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909   -2.4528    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -1.3659   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -4.7173    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   -5.2666    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -0.2067   -3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -1.0261   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    0.0517   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983   -3.8180    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581   -2.3142    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096   -3.6196    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 27  1  0  0  0  0
  2 22  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 31  1  0  0  0  0
  4 34  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 55  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 49  1  0  0  0  0
 17 20  2  0  0  0  0
 17 50  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 32  2  0  0  0  0
 29 60  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60602296

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
25
92
70
53
23
57
98
26
36
79
51
31
45
93
74
90
66
27
91
131
8
115
121
7
64
120
16
100
76
24
54
41
118
71
13
2
32
61
94
97
48
3
4
22
65
34
107
128
124
101
29
72
43
110
104
50
58
44
99
86
116
109
35
123
56
105
87
37
88
95
127
103
11
21
83
73
6
69
67
49
20
63
82
17
14
12
122
40
130
102
80
28
19
18
39
114
9
117
129
52
68
132
62
78
106
125
33
111
126
15
96
42
55
113
89
108
38
84
134
60
81
85
59
119
46
10
133
77
47
112
75
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.08
14 0.41
15 -0.14
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 0.44
22 0.57
23 0.24
24 0.05
25 0.33
26 0.05
27 -0.11
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 0.08
32 -0.15
33 0.28
34 0.28
4 -0.36
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
55 0.37
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
7 -0.57
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 acceptor
5 1 7 24 25 27 rings
6 15 16 17 18 19 20 rings
6 26 28 29 30 31 32 rings
7 5 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
039CB7B800000001

> <PUBCHEM_MMFF94_ENERGY>
93.3295

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17546725314769193041
1100329 8 18411420604904862575
12925494 130 17689717880336409171
1361 2 18266178318700583361
14040221 15 17264950172218391143
14117953 113 17906732496976052821
15001296 14 18409166640522917300
15264996 142 17975718111683083194
15264996 151 18261108617204302283
15320467 1 18266462014064284793
15351339 4 18193547002899211003
161222 619 17833867917907988297
17627616 140 18337110167676863649
20764821 26 18119542173990271648
21133410 62 18188480264735653365
325973 47 16969146423374537122
338550 245 18264777734001932784
354706 109 17977078194439081688
437795 70 18055106313294470478
4403749 210 17686321094418735312
463206 1 18341335564929657656
5047190 2 18269280221892247867
9831354 38 17626624463287000359
9896288 288 17263843586752350216
9961470 85 18341314665692538168

> <PUBCHEM_SHAPE_MULTIPOLES>
671
10.4
8.21
1.54
0.66
2.01
0.32
-2.33
-1.38
-2.33
-0.68
-0.15
0.19
-2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1407.276

> <PUBCHEM_SHAPE_VOLUME>
380.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$