56258991
  -OEChem-04262405593D

 49 52  0     1  0  0  0  0  0999 V2000
   -2.8311    2.4902    1.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    1.6312    0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    2.2340    0.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    1.5613   -0.7403 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -1.9625    0.8755 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -1.5284    0.8506 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151   -3.1580    0.3131 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234   -3.5530   -0.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    2.7556   -0.4888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0036    2.4427   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    0.0335   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363   -0.8036    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    3.8213   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    1.4010   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    2.6532    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -1.1530    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    1.9414   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    2.3521    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    1.8615   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    1.6449   -1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884    2.0319    1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -2.5583    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -2.6252   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   -1.8266    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -3.4883   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -1.8913    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -3.5531   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -2.7546   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    3.1596    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779    0.2114   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910   -0.5302   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076   -0.2611    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.7273    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    0.8205   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    4.0989   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    4.7281   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    3.4706   -2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   -0.2567    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647   -1.7720    2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    3.0381    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690    1.7714   -2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    1.2556   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231    2.8405    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    1.1773    2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -1.1479    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -4.1183   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160   -1.2735    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204   -4.2245   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -2.8052   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56258991

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
20
5
56
50
31
62
57
66
76
37
15
71
63
10
86
25
60
73
41
51
9
19
16
70
44
74
34
11
78
14
23
53
28
79
32
3
27
48
33
77
85
24
80
45
12
82
69
38
21
8
49
64
59
54
40
30
46
29
87
26
72
35
65
84
6
68
4
22
55
47
75
42
67
2
39
81
52
43
18
83
7
17
61
36
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 -0.14
11 0.06
14 0.57
15 -0.15
16 0.26
17 -0.15
18 0.08
19 0.08
2 -0.36
20 -0.15
21 0.56
22 0.46
23 0.05
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.57
34 0.37
4 -0.73
40 0.15
41 0.15
42 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.58
6 -0.71
7 -0.42
8 -0.23
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 6 8 22 cation
5 1 2 18 19 21 rings
5 5 6 7 8 22 rings
6 10 15 17 18 19 20 rings
6 23 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
035A71AF00000001

> <PUBCHEM_MMFF94_ENERGY>
53.6519

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17759515969267503285
10708813 3 18336552693443007740
10871710 139 18337681930608076054
1100329 8 18411421717222660565
11513181 2 18200043974596306694
12156800 1 16743185548448725526
12422481 6 18119560758730240289
12788726 201 17909287006243496381
13122387 1 17976537217622079486
13140716 1 18408876322709489960
13583140 156 16953093098448398267
1361 2 17616510888635806709
14117953 113 17833258723551157909
14464042 87 18339921640394791183
14931854 50 17544759392041355247
15297060 5 17845374353815318011
17093844 170 17688579881268939756
19734167 9 17984108553823457282
19930381 70 17761213211324759585
20737093 15 17835199453050872357
20764821 26 18408885152935306316
20765182 20 17903674841212893913
21623110 236 18338797789445603985
22113638 7 18336825295033115684
238 59 16823305530693543007
244849 19 17203602714718522258
24941158 1 16630529540502365214
3014063 31 18193549193242984542
3027735 51 18265895946244090455
3052486 1 18336561464388523990
338550 245 18262523718080165989
45266715 3 16831469950386213599
463206 1 18334294240756850348
469060 322 17240761830348102894
6287921 2 17623856725614742627
653340 110 18269546316348485040

> <PUBCHEM_SHAPE_MULTIPOLES>
533.71
7.65
6.16
1.44
3.45
1.14
-0.04
0.65
-0.6
-2.18
0.58
-0.47
-0.66
-2.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1152.093

> <PUBCHEM_SHAPE_VOLUME>
292.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$