53383237
  -OEChem-04232409163D

 59 64  0     1  0  0  0  0  0999 V2000
   -0.3727   -0.3375    1.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440    0.1230   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -2.8692    0.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -0.3795    2.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -0.7677    0.3297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    2.0589    0.5081 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    0.0403    0.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -2.8825   -3.5638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    0.0979   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7985    1.5571   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -0.1804    1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322    1.2213    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -0.0962    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    2.4520   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -2.0840   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946   -0.9449    2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114    1.8278    2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -0.0732    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -2.5953   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -0.3283    3.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    2.1527   -2.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    3.5862   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235    1.0576    3.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    0.0915   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000   -0.0287    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -0.3545    1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835   -0.2834    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -0.4616    2.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    2.9874   -3.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    4.4211   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9746   -0.3546   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472    0.1525    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -3.2513   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    4.1217   -3.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -2.4377   -2.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -3.7233   -1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -3.5154   -3.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -0.2322   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -2.0275    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    0.2489   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    2.9121    2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065   -0.9344    3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    1.2767   -2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778    3.8283    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215    1.5379    4.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    0.3026   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837   -0.4992    2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134   -0.6726    3.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    2.7551   -4.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    5.3037   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9742   -1.4509   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873    0.0104   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    1.2478    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1120   -0.1695    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -3.3988    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    4.7718   -3.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -1.9324   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -4.2365   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -3.8637   -4.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 25  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  2  0  0  0  0
  4 27  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 40  1  0  0  0  0
  8 35  1  0  0  0  0
  8 37  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 38  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 17 23  1  0  0  0  0
 17 41  1  0  0  0  0
 18 24  2  0  0  0  0
 18 26  1  0  0  0  0
 19 33  1  0  0  0  0
 19 35  2  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 29  1  0  0  0  0
 21 43  1  0  0  0  0
 22 30  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  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
 28 48  1  0  0  0  0
 29 34  2  0  0  0  0
 29 49  1  0  0  0  0
 30 34  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 36  2  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
 35 57  1  0  0  0  0
 36 37  1  0  0  0  0
 36 58  1  0  0  0  0
 37 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383237

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
133
46
93
69
77
95
44
54
73
96
105
89
59
92
83
108
91
132
99
58
127
137
41
45
112
5
104
103
57
37
76
26
128
68
109
122
72
36
18
80
113
42
116
135
43
75
15
20
79
21
126
39
6
94
40
16
100
124
52
56
106
130
78
102
120
123
125
9
14
61
24
117
62
38
86
50
8
111
55
87
35
136
67
63
7
74
88
32
119
121
84
85
70
48
129
34
110
65
10
66
71
33
27
19
107
98
49
101
29
47
90
134
115
97
28
53
114
118
64
23
25
51
31
82
131
30
11
81
22
12
60
13
17
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
54
1 -0.57
10 0.3
11 0.12
12 0.18
13 0.57
14 0.09
15 0.54
16 -0.15
17 -0.15
18 0.12
19 0.09
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.08
26 -0.15
27 0.08
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 0.28
32 0.28
33 -0.15
34 -0.15
35 0.16
36 -0.15
37 0.16
39 0.15
4 -0.36
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.48
50 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.63
7 -0.55
8 -0.62
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
6 11 12 16 17 20 23 rings
6 14 21 22 29 30 34 rings
6 18 24 25 26 27 28 rings
6 2 4 25 27 31 32 rings
6 5 6 9 10 11 12 rings
6 8 19 33 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
5

> <PUBCHEM_CONFORMER_ID>
032E904500000001

> <PUBCHEM_MMFF94_ENERGY>
143.7422

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.05

> <PUBCHEM_SHAPE_FINGERPRINT>
11297750 10 17254296526971639443
11377469 6 18123173856560085507
11477941 20 18187915219403012308
11763715 3 16518535389855877001
11828422 8 14936585290252377356
12160290 23 18054193683661548802
12422481 6 18266474130162005459
12660671 118 17753368436901466893
12788726 201 17315604367254494361
133893 2 17609495282711219789
13761468 95 18268423530651329232
14068700 675 17772169054643170063
14674994 50 17985800813718806365
14856354 85 17274257378910996424
15230672 131 17917440770687197766
15324884 4 17833016874665198309
15444296 8 17676491661854984149
15775530 1 17544482955536249905
15876981 60 16660938694425812237
17980427 23 18335717026869317897
19319366 153 16883611969524123948
21033648 29 18057060020818925073
21716022 299 17403440270656744119
25019877 29 17846508027781557047
26353 1 17686577593147627342
376196 1 16890572586771233884
469060 322 18334571382196046403
497634 4 17916286407461813352
5080951 261 18055319575711433202
5252454 2 18130499739553819578
5265222 85 17773896366326017990
550186 7 17970344815727121590
57527358 35 12254199423698877621
57527573 199 15451412870832014747
57527585 103 16912518035776079267
59755656 520 17561084679198922522

> <PUBCHEM_SHAPE_MULTIPOLES>
718.04
11.47
4.87
4.22
23.75
3.3
-1.55
-2.15
12.9
-3.35
-7.07
-3.64
-0.69
-1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1606.293

> <PUBCHEM_SHAPE_VOLUME>
373

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$