55934455
  -OEChem-04262416053D

 58 61  0     1  0  0  0  0  0999 V2000
   -8.6193   -0.2816   -0.6004 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    1.3055    0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -0.0337   -0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    3.1386    0.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550   -2.8508   -0.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   -0.9222    2.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    1.6925    0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283   -0.3009   -0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4600   -1.5667    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    3.2664    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    3.0859    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    1.9163    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135    1.0378    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0175    1.6345   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170    1.0681    0.0906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4860    1.5134    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773    1.1266    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -0.2701   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529    0.2004   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022   -0.6847   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    2.0585    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    1.9590    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718    0.7763   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889    1.7993   -2.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1120   -0.2498   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -1.1934    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1466    0.5963   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198   -2.5749    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7567   -1.6993   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -3.6939    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4962   -2.9699   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512   -4.7235    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -4.1602   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743    3.5221    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065    4.0388    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980    3.7678   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661    3.2692    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3470    2.6358   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790    1.0843    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2710    2.2237    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -0.9800   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004   -1.7096   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    2.4164    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    2.8925   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9567    1.2500   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8084    0.6563   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301   -0.2198   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    2.2386   -3.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249    2.4646   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385    0.8396   -2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -0.6110   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1348    1.6511   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -3.7640    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527   -2.8880    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9910   -3.2574   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8132   -3.7794    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -5.7478    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147   -4.5366   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 29  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  2  0  0  0  0
  5 28  1  0  0  0  0
  5 33  1  0  0  0  0
  6 26  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  8 51  1  0  0  0  0
  9 25  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 38  1  0  0  0  0
 15 22  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  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
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  2  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55934455

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
141
73
27
103
63
150
134
107
146
136
67
6
28
8
50
45
121
131
37
83
148
58
151
29
31
124
77
132
86
10
147
30
55
99
98
62
59
133
116
56
40
152
88
78
12
20
130
135
65
70
143
71
137
15
18
139
76
7
9
80
87
39
64
53
34
66
95
93
123
149
42
118
104
128
129
92
94
110
145
101
11
24
14
23
122
100
26
125
60
52
32
140
19
38
105
144
119
41
138
47
112
127
97
54
44
79
106
84
142
90
89
72
117
36
16
25
96
49
35
46
81
102
115
74
109
17
13
126
51
114
43
33
108
75
91
61
3
4
85
113
68
22
2
48
111
69
82
5
57
21
120

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 0.14
11 0.3
12 -0.14
13 0.12
15 0.36
16 -0.15
17 0.57
18 -0.15
19 0.05
2 -0.43
20 -0.15
21 0.34
22 0.66
25 0.17
26 0.71
27 -0.11
28 0.05
29 0.2
3 -0.57
30 -0.15
31 0.18
32 -0.15
33 -0.01
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.28
51 0.37
52 0.15
53 0.15
57 0.15
58 0.15
6 -0.57
7 -0.48
8 -0.73
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
1 9 acceptor
3 14 23 24 hydrophobe
5 1 9 25 27 29 rings
5 5 28 30 32 33 rings
5 7 10 11 12 13 rings
6 12 13 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
03557DF700000001

> <PUBCHEM_MMFF94_ENERGY>
67.3777

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.91

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 10159704594513873797
10050765 1 18339642214286636585
11181472 205 18334862667506172629
11443803 9 18187927335806181008
11456790 92 11240007745593743830
117089 54 18199472051918633318
11963148 33 18340761641604080367
12107183 9 17692819185894500216
13533116 47 18410572859880601722
13553644 42 18115295671991930555
1361 4 18410011018630421675
13692114 37 18337103575519542250
13782708 43 18186796947120307239
13989917 61 18411698785753466251
14118638 360 18411984628521369701
14211702 104 18411700950938482435
14347332 77 18339075982877779521
14675020 138 18270664490152247688
15183329 4 18342177774025683065
15250474 111 18341043047776177342
15264996 154 18268159652051025758
15475509 35 18202272619782031833
16067689 302 18409172134699296859
16628084 112 18337666417861332463
17134984 74 18410012169523083296
17492 89 18268709407494667018
18365409 1 18121508122861960878
19301679 30 18342739585944308353
19841028 212 18335419041790492571
20771845 140 18131340888157146786
20775438 99 18114472162972217234
21267235 1 18271530905167611513
255183 451 18126573315175824670
34797466 226 16877661275071035677
3534868 343 18337118937705937212
4073 2 18263926720997813131
50009960 94 17971173855932439098
5104073 3 17989206997974041177
59755656 215 18411140268010238773
6057620 51 18409738391144429268
6441014 3 17331395372733163810
9831232 110 18264482902051588543

> <PUBCHEM_SHAPE_MULTIPOLES>
638.68
23.95
5.02
1.19
34.21
5.22
-0.21
10.52
-5.83
-6.26
0.72
-2.2
-0.09
-2.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1363.895

> <PUBCHEM_SHAPE_VOLUME>
358.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$