53301541
  -OEChem-04182402323D

 53 56  0     1  0  0  0  0  0999 V2000
    1.9341   -0.5584    0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -1.9184    0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7174    2.2236   -0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007    2.0684    0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    0.7123    0.2760 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -1.5245   -0.3481 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5763   -2.9415    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -4.0312   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -1.3079   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -3.7892    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -2.3513   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014    0.5941    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687   -0.4658   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -0.1418   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230    1.3123    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    1.5106   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777   -0.5645   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6630    1.4369    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354    1.6294   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    0.1125   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    1.4995   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166   -0.6170    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274    2.1569   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0457    0.0404    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1011    1.4273    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2850    3.4872   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -1.4396   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -3.1959   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -2.9603    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -5.0172   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -4.0479   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -4.0825    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -4.4015   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    0.2781    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    1.5531    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -0.2022   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -1.4240    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    0.8740   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109    0.6884    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394    2.3056    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    2.5154   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166    1.0485   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1126    0.4545    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2722    1.9391    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094    2.2734   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    0.6534   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    2.0951   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8155   -1.6983    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    3.2352   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9570   -0.5328    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377    3.9726    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9102    3.7829   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3229    3.8303    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301541

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 0.18
11 -0.04
12 0.27
13 0.28
14 -0.15
15 0.27
16 0.27
17 0.09
18 0.28
19 0.28
2 -0.28
20 0.05
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.08
26 0.28
3 -0.56
38 0.15
4 -0.36
47 0.15
48 0.15
49 0.15
5 -0.81
50 0.15
6 0.46
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
5 2 9 11 14 17 rings
6 20 21 22 23 24 25 rings
6 3 5 15 16 18 19 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032D512500000001

> <PUBCHEM_MMFF94_ENERGY>
58.9883

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.768

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260269650950659337
10050765 1 18410855460314077350
10190206 1 18128239263911725103
10369192 42 18411136948353862829
10411042 1 17331118295618256959
11823591 26 18409721872530864590
1200032 147 18335704910122510826
12107183 9 18334845092853061794
12293681 160 17775004587435457242
12342043 65 13263215751107863944
12390115 104 18342748441455177562
12522641 68 18202561787140875423
12760667 363 10159704607171428751
12895836 83 18410853300034087826
13248334 5 18050285873292499979
13540713 4 18338818744154314799
13540713 5 18267845272686482839
14257110 125 18409729573180249510
14565420 104 18260829246007621506
14931854 50 17704356541455477688
15152005 290 18410854373807540588
15183329 4 15698005123986591524
15198563 99 17840858900379638367
15778101 99 18409730703268383714
15803439 3 16774075180626996407
15890870 6 18410855460134066656
15927050 60 18412260657902471230
16126227 98 18411420647796669089
16989713 51 17630880707026614223
16992610 120 18262252092497102796
20165401 70 8213268838714154201
2026 5 8430314628570421449
20554085 129 17916852578730559834
20691028 202 18338514265712243676
21033648 29 18261684704840488415
21298829 104 18410857637983341629
21585482 111 18262519165721476221
21756936 100 18341887549805107574
23522609 53 17532100578381822956
23523787 8 15913320286687663996
23559900 14 17907293248777468323
23569943 247 10015577316775292093
24771293 8 18335421245382989557
270888 7 18411135822713624035
2748736 6 18410284809393694692
2838139 119 18271516593898146740
3411729 13 18334856078683176314
3627633 1 17762899170456853278
3918712 181 18342170055664173016
4073 2 18334862680738714531
5104073 3 18189623731623245651
5219985 13 18411416202685125926
5385378 56 18335699408623260626
5758199 1 18341615906361614409
5911458 16 17749964370508701556
59682541 52 16845298194532654318
6327066 14 18410854364953790511
636775 72 18197774604235281144
6371380 46 18271519892386337264
77188 2 17402894423374722046
7808743 9 18409726300520899050
7970288 3 9367348123915156100
9896288 288 18116154557117353426
9981440 41 18335706061148106291

> <PUBCHEM_SHAPE_MULTIPOLES>
506.61
21.98
4.24
0.87
13.95
3.15
0.02
-30.04
-0.78
-2.18
0.28
1.52
-0.31
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1081.308

> <PUBCHEM_SHAPE_VOLUME>
282.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$