55710426
  -OEChem-05092404573D

 54 55  0     0  0  0  0  0  0999 V2000
    2.0471   -4.0660    0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -1.3782   -1.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    1.8076    1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397    1.0431    0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -2.3544   -0.1265 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -0.1426    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712   -0.9510   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858    1.3325    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202    2.1088   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.2522   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -2.8742    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    2.7558    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    2.1796   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336   -1.8950    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -1.4276    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    3.4735    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    2.8975   -1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -2.3036    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    3.5445   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -0.2091    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -1.8163   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817   -0.9868   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850    0.6206    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440    0.2318    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613   -2.1377   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    1.7984    2.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406    2.0012   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -0.2052    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582   -0.5994    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -0.5266   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -0.9111   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    1.8102    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    1.4011   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767   -3.2602   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926   -4.2736    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4553   -2.8906    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    2.7052    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    1.6832   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -0.8714    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    3.9751    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    2.9528   -3.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054   -3.3382   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    4.1023   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    0.1212    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -2.7634   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2194   -3.0788   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0317   -1.5632    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5032   -2.3659   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700    1.4729    2.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    1.1446    3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    2.8170    3.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6629    2.5707   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855    1.5023   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    2.6944   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  2  0  0  0  0
 13 38  1  0  0  0  0
 14 18  2  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55710426

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.3
11 0.62
12 -0.15
13 -0.15
14 -0.14
15 0.03
16 -0.15
17 -0.15
18 -0.18
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.08
23 0.08
24 0.08
25 0.28
26 0.28
27 0.28
3 -0.36
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.66
7 0.3
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 15 20 21 22 23 24 rings
6 9 12 13 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CONFORMER_ID>
035212DA00000001

> <PUBCHEM_MMFF94_ENERGY>
102.5953

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.457

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18054787549153791233
10708813 3 18341902857173837648
11370993 70 18051406572372858848
11513181 2 17413880829573752940
12788726 201 16170596464755503364
13122387 1 18265333906987422024
13583140 156 18042984064364933579
15210252 30 18040730138837374844
18681886 176 18342448210858107698
19930381 70 18408880745855716286
20567600 299 18340480166552912156
20764821 26 18189893106943996604
20775438 99 17471520583497603341
21860390 5 18413111658627156174
22749437 52 18266460004309805480
23559900 14 18199737077407613467
3014063 31 18192991517952546748
4409770 3 16751276489651335746
463206 1 17841424044796823375
474 4 18334855073618422874
508706 21 17894901924024125405
513532 50 18202290229954969502
6443956 14 18409446964849332404
6669772 16 17340385413703392169
9981440 41 17978505665885342058

> <PUBCHEM_SHAPE_MULTIPOLES>
527.19
10.89
5.25
1.48
7.28
0.56
0.46
2.08
-1.7
-5.05
-0.6
0.72
-1.37
-1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1093.038

> <PUBCHEM_SHAPE_VOLUME>
302.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$