46367595
  -OEChem-04262404353D

 66 69  0     0  0  0  0  0  0999 V2000
    0.5935    1.6937    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    0.3021   -0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    0.4130    0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -0.3015    0.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    0.2508    1.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -0.5418   -1.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148    0.1078    0.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023   -1.4624   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -0.1805    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    0.5280   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    0.7046    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904   -1.5581   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    1.6005   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    0.5444    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2211   -0.3738    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    0.1517    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    1.3666   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405    1.7521   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -2.5136   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9828   -1.6760    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -2.6981   -1.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -1.7636    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    2.8658   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5057   -0.0843    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -3.6437   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7250    2.0417   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409    2.3981   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937   -0.2900    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -3.7371   -1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7576    1.1235   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554    2.7561   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    3.8973   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844   -2.6904    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535    3.6635   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296   -2.6446   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598   -2.0019    2.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -1.0984    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380    0.6332    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -0.2290    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -2.4970    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118   -1.5283    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377   -2.1062    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645   -2.7790   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449   -2.0396    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    3.0625   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3211   -0.7895    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -0.6067    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -4.4510   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9364    2.9772   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    2.3048    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193   -4.6150   -2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7575    1.3484   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633    2.8094    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039    2.5350   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760    3.7634   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    4.8822   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059   -2.3412    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1384   -3.6322    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8853   -2.9014   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816    4.4676   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369   -3.7036    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737   -2.5044   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   -2.3970   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623   -1.3550    3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9308   -3.0416    2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764   -1.7878    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  2  0  0  0  0
  3 28  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  7 47  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  2  0  0  0  0
  9 16  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 17  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  1  0  0  0  0
 15 24  2  0  0  0  0
 17 27  2  0  0  0  0
 18 26  1  0  0  0  0
 18 31  1  0  0  0  0
 19 25  1  0  0  0  0
 19 40  1  0  0  0  0
 20 33  1  0  0  0  0
 20 41  1  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 28  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 44  1  0  0  0  0
 23 32  1  0  0  0  0
 23 45  1  0  0  0  0
 24 30  1  0  0  0  0
 24 46  1  0  0  0  0
 25 29  2  0  0  0  0
 25 48  1  0  0  0  0
 26 30  2  0  0  0  0
 26 49  1  0  0  0  0
 27 34  1  0  0  0  0
 27 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  2  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46367595

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
157
158
49
5
62
83
107
152
154
146
164
80
94
43
53
35
75
121
58
117
173
9
71
77
28
29
54
103
156
143
98
153
25
20
133
123
72
32
130
119
104
155
179
67
40
19
82
101
149
138
131
42
22
3
85
66
46
36
74
10
167
89
81
147
14
139
161
84
41
120
56
159
78
129
136
38
102
64
163
165
114
95
69
27
55
65
37
106
178
91
88
137
99
162
63
126
108
12
15
132
160
168
124
151
6
142
92
145
13
115
90
144
175
47
18
171
141
105
31
118
34
110
140
33
68
180
127
79
111
70
61
125
30
177
57
86
113
87
100
39
116
172
60
170
176
2
45
97
17
44
109
166
48
26
134
73
169
1
96
76
52
11
59
23
128
4
93
148
112
24
50
174
51
150
7
122
135
16
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.36
11 0.63
12 0.18
13 0.09
14 0.12
15 -0.14
16 0.57
17 0.12
18 -0.14
19 -0.15
2 -0.57
20 0.14
21 -0.15
22 0.06
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.57
29 -0.15
3 -0.57
30 -0.15
31 0.14
32 -0.15
34 -0.15
39 0.37
4 -0.48
40 0.15
43 0.15
45 0.15
46 0.15
47 0.37
48 0.15
49 0.15
5 -0.55
50 0.15
51 0.15
52 0.15
56 0.15
6 -0.63
60 0.15
7 -0.55
8 0.12
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 33 hydrophobe
1 5 donor
1 6 acceptor
1 7 donor
3 22 35 36 hydrophobe
6 13 17 23 27 32 34 rings
6 14 15 18 24 26 30 rings
6 4 6 8 10 11 12 rings
6 8 12 19 21 25 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10

> <PUBCHEM_CONFORMER_ID>
02C3836B00000008

> <PUBCHEM_MMFF94_ENERGY>
128.6263

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.926

> <PUBCHEM_SHAPE_FINGERPRINT>
11719270 70 18201439155577075919
11991303 11 18129383859663280007
12107183 9 18410004434582518698
12128747 34 17096080282114863896
12422481 6 18334858341871958815
13383668 362 18268134535260529184
13540713 5 18196361749046817518
13782708 43 17821730545891952779
13811026 1 18410292476015748163
13911987 19 18057903496440068641
14117953 113 18343305825964037228
15064986 96 18343868801866986878
15849732 13 18412540981874360482
16728300 4 17753592569732788034
19301679 30 17973433314474386914
19302320 297 18409175419847721877
19315958 150 17989197141641307530
19319366 153 17988925557167028375
20715895 44 18342460339670846820
21792964 463 17535481639928055349
22149856 69 17416713339632560963
22223350 30 17987223620193039354
23559900 14 18266750087028705415
23569917 315 18131358492020682351
4017518 198 17775573027354349102
4073 2 17532098361076313992
4144715 1 17895767312531295673
563151 97 17687467184582565572
6058803 2 18051119596022934518
6371009 1 18273215278938691425
77296 10 18113341941995406627

> <PUBCHEM_SHAPE_MULTIPOLES>
703.33
20.44
4.6
1.48
12.63
0.05
-0.05
3.45
-7.74
-4.06
2.17
-1.16
-1.17
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1520.791

> <PUBCHEM_SHAPE_VOLUME>
382.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$