46374092
  -OEChem-04162408343D

 70 74  0     0  0  0  0  0  0999 V2000
    3.5007   -0.2923   -1.1061 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    4.8947   -2.4954 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -3.7985   -1.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    2.2574    1.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637   -1.3990    0.4203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -2.9362    0.1077 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    0.6321    0.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   -0.3530   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7644   -1.5080    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9347    0.9962    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916   -0.6298    2.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692    1.4598    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171    0.8727    2.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397   -2.6818   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -3.5642    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -3.1078   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   -2.4119   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -0.5663   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -1.2475   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -1.0876   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    1.2553    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -2.9190   -1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -2.2573   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    1.2232    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    0.5469    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    2.2258    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135    0.6870    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227    3.5669    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    1.7864   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9227    0.0923    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    4.4685   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    2.6879   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667    4.0289   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2411   -1.1804    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8452    0.8011    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4823   -1.7443    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0864    0.2373   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049   -1.0354    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4836   -0.7073   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282   -0.1668   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7185   -2.5341    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8336   -1.2796    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    1.7460   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9573    0.9668    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613   -0.9353    3.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   -0.8326    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    2.5517    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    1.2262    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3629    1.1026    2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123    1.3805    3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -2.5255   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086   -3.1936   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -4.5198   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578   -3.7898    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -2.4093    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -0.8883    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    0.5390    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045    1.8170    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -3.8235   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -2.6648   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    1.2470    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223    3.9280    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    0.7592   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055    5.5129   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056    2.3473   -2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325   -1.7450    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6119    1.7944   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7303   -2.7352    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8049    0.7891   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3713   -1.4744   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 33  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  2  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 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 55  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 13  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 15  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 56  1  0  0  0  0
 20 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 23  2  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 61  1  0  0  0  0
 28 31  1  0  0  0  0
 28 62  1  0  0  0  0
 29 32  2  0  0  0  0
 29 63  1  0  0  0  0
 30 34  2  0  0  0  0
 30 35  1  0  0  0  0
 31 33  2  0  0  0  0
 31 64  1  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
 34 36  1  0  0  0  0
 34 66  1  0  0  0  0
 35 37  2  0  0  0  0
 35 67  1  0  0  0  0
 36 38  2  0  0  0  0
 36 68  1  0  0  0  0
 37 38  1  0  0  0  0
 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46374092

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
14
43
105
49
40
3
50
125
57
106
101
22
120
13
110
12
135
96
33
111
68
146
34
97
119
71
18
61
89
29
59
144
79
100
121
56
114
58
7
6
66
132
19
131
104
147
47
126
64
53
124
75
9
32
73
98
15
142
39
102
60
11
134
45
5
129
27
17
109
118
115
72
78
44
112
77
122
136
87
36
145
103
107
35
25
65
23
143
81
99
108
128
2
67
140
31
21
62
8
26
51
137
30
130
4
139
76
82
95
16
84
141
41
123
83
48
86
42
28
70
38
54
133
37
55
138
94
116
1
88
52
24
91
90
20
92
117
85
46
93
69
80
127
63
74
113
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.2
14 0.27
15 0.3
16 0.54
17 0.09
18 0.12
19 -0.15
2 -0.19
20 0.1
21 0.44
22 -0.15
23 -0.15
24 0.62
25 0.12
26 -0.14
27 -0.18
28 -0.15
29 -0.15
3 -0.57
30 0.03
31 -0.15
32 -0.15
33 0.19
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
4 -0.57
5 -0.81
55 0.37
56 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.48
70 0.15
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
6 1 7 18 20 24 25 rings
6 17 18 19 20 22 23 rings
6 26 28 29 31 32 33 rings
6 30 34 35 36 37 38 rings
7 5 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
02C39CCC0000000E

> <PUBCHEM_MMFF94_ENERGY>
109.6294

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18199748038570659774
11991303 11 18189882125023597316
12104220 1 17775571926861253264
12106331 60 17967529064737055840
12107698 1 18040438785178023900
12422481 6 18271240624774143242
13690498 29 18412259576212887766
13947935 32 18335978749681661616
14117953 113 18410568497127791957
14294032 229 18339093600960384420
15276724 80 18336825407451579108
15328829 1 17676498259067267126
15444296 121 18263654029018940939
16120349 21 18272655649559173994
16993438 75 18189325776466954349
18608769 82 18411697682383701152
19315958 150 17984432841472829673
21796203 349 18045814361876838865
25223398 141 18334570201354496284
4058900 60 17908131080668862116
4093350 32 15410624627763842286
42626532 9 17679593508189279347
4409770 3 18337094692667025605
5080951 261 18058990844820214726
513202 73 18334571343783765258

> <PUBCHEM_SHAPE_MULTIPOLES>
751.92
18.34
5.28
2.03
28.52
2.89
0.27
-6.18
9.28
-6.93
-3.6
-2.35
0.36
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1607.073

> <PUBCHEM_SHAPE_VOLUME>
418.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$