53454783
  -OEChem-05052407393D

 54 56  0     0  0  0  0  0  0999 V2000
    1.7465   -4.8267    1.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    0.4971   -1.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    0.9218   -0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    0.0456   -1.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570   -3.1789   -0.2612 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7998   -0.8730   -0.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    1.7447    0.1910 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -3.5161   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -4.2761    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -2.8615   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -3.7689    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -4.4902    1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -2.0892   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    0.3396   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    1.4831    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294    2.1917    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    1.0056   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    1.9455    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    1.4550   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    0.5417   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    2.7901    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708    2.2989    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871    2.6644    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108    0.9637   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    3.2121    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8953    2.0425    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728    2.7496    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5356    0.9880   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -2.3263    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925   -4.4079   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -2.6705   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -3.9727    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -5.1748    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178   -2.2526   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -3.8013   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -2.8673    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285   -4.0725   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709   -5.3219    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844   -3.6035    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -2.6744   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081   -1.8400   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -0.9106    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    2.5055    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    3.0277    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -0.5036   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    3.5413    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    3.5296    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211    0.2430   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114    4.2568    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9022    2.3271    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    1.9455    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    3.5879    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    3.0660   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916    0.2309   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 42  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 43  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
53454783

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.56
10 0.5
11 0.28
12 0.28
13 0.3
14 0.62
15 0.12
16 -0.11
17 0.54
18 0.09
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.14
28 -0.01
29 0.45
3 -0.28
4 -0.57
42 0.37
43 0.37
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.96
50 0.15
54 0.15
6 -0.73
7 -0.54
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
1 7 donor
5 3 18 23 26 28 rings
6 1 5 8 9 11 12 rings
6 19 20 21 22 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10

> <PUBCHEM_CONFORMER_ID>
032FA7BF00000001

> <PUBCHEM_MMFF94_ENERGY>
66.7741

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18337384942574145388
107951 10 18342183305421080940
1100329 8 18339078182085826742
11135609 187 18265594607212792205
12788726 201 17980467185575590234
12857493 111 17400630533602703669
13008946 113 17757293486843149636
13140716 1 18409449163471596246
13540713 5 17986665979848311253
13785724 45 17406280927756061751
138480 1 17834679296842915470
14790565 3 18412830208993240377
14955137 171 17765160466490228887
15463212 79 18339350963426114809
15664445 248 17696483887956153263
15927050 60 18413390942833123639
16112460 7 18411976958479483984
16719943 64 18266175213486447698
18785283 64 18194684769943272891
21049683 118 18057580209534414088
21796203 349 17475553510275375139
23558518 356 18267588086038884046
23845131 108 18334860519695048179
283562 15 18195238047957696807
3380486 145 16969145319921675434
3411729 13 18269560455559742381
394222 165 17915470398024528345
4058900 60 18339379486399178256
5080951 261 17681247156840553968
5104073 3 18268698589042514656
5309563 4 17761212112061266138
5312544 6 18340487755802055917
59755656 520 18410008875352330252
7288768 16 18411136978197094126
79837 15 18265336285955984738
9981440 41 18409456907767084545

> <PUBCHEM_SHAPE_MULTIPOLES>
537.81
11.22
6.86
1.2
1.76
11.04
0.06
-16.63
-2.39
2.71
-2.72
-0.53
0.84
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1135.294

> <PUBCHEM_SHAPE_VOLUME>
299.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$