56052
  -OEChem-04232402403D

 45 46  0     1  0  0  0  0  0999 V2000
   -2.3146   -2.0183   -1.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    3.3884    0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5725    1.9325    0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626   -1.6493   -0.2478 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -1.8365    0.8506 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5012   -2.5142    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -1.7958   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -0.9549    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -0.7563   -0.9356 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5587   -2.6732    1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -0.4101   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -0.0349   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    0.6753   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680   -0.2447    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302    1.3444   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -0.7705    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    1.9568   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    1.0369    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    2.0090   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3741   -0.1061    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836    2.1376    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515    1.2837    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793   -0.8648    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -2.6073    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -3.5379    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -2.5564   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -1.7508   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -2.4040   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483   -1.5337    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    0.0200    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -0.1892   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -3.5756    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -3.0020    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795   -2.1072    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551    0.5533   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241   -1.0956    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    1.9174   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823   -1.8514    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -2.3944   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421    2.8062   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176    1.1715    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    3.0917   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -0.6821    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    4.0279    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111    1.2772    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 39  1  0  0  0  0
  2 21  1  0  0  0  0
  2 44  1  0  0  0  0
  3 22  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56052

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
11 -0.14
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 0.08
26 0.36
3 -0.53
35 0.15
36 0.15
37 0.15
38 0.15
39 0.4
4 -0.9
40 0.15
41 0.15
42 0.15
43 0.15
44 0.45
45 0.45
5 0.27
7 0.14
8 0.27
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 11 13 14 17 18 21 rings
6 12 15 16 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000DAF400000004

> <PUBCHEM_MMFF94_ENERGY>
47.4836

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 8862396374293642920
10692045 39 18115290217098278226
11069576 57 14763523530246064700
11070050 100 17313103016850281538
12633257 1 15864078697124094637
12788726 201 16916795032776172417
12895836 83 17632291311039264271
12895837 130 18057040431346441300
12925494 130 17972873666844797109
13103583 49 11747756670640696966
13955234 65 18043247942344077275
14251764 30 11459241525647034960
14251764 38 18120373422182226980
14251764 75 18343027721803969537
14429114 114 18341891904818082505
146900 427 18187929426437058235
14790565 3 18271530784681342769
14849402 71 18114180814123642058
15142526 21 18261110802672866523
17349148 13 10953744378712050603
17810953 82 18410577284208911956
17844677 252 18269000786834968519
17959699 21 18343020003879100818
19752476 56 18341893004845583202
20238998 120 17183909610076319899
21120745 212 17912917577128762295
21401589 2 18115863178039768904
22079108 93 18040722459051181867
22122407 14 18194694657480624729
23227448 37 18412262869656660767
23559900 14 18056484941693548583
2838139 119 18271519914224455820
3472631 163 18273214192453805861
34797466 226 18059863839936213951
3680242 22 18334850589914854248
465052 167 11674876689181091360
474 4 18260829323612080766
5104073 3 18187087226532165907
56616090 13 18411699919740201354
59682541 52 11455879236047170705
633830 44 18409724084539417950
6913067 236 16515397487187606959
7288768 16 18041839644210651826
7808743 9 18343295998556961727
960060 61 12751235930533540178

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
14.92
3.26
1.09
8.83
0.47
-0.13
11.44
-1.94
-2.82
-0.81
0.15
-0.62
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.795

> <PUBCHEM_SHAPE_VOLUME>
244.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$