46948263
  -OEChem-04182401373D

 60 63  0     1  0  0  0  0  0999 V2000
    3.0526    2.5602    1.1844 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684    0.0380   -0.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126   -3.1266    1.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0834   -2.8167   -0.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246   -0.7165    2.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9184    0.5595   -2.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396    2.5244    0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    0.4254    0.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923    0.9825   -1.5474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660   -1.0458    1.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934   -1.8468    1.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0694   -2.0027   -0.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4065   -1.0311    1.4495 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1295   -0.6267   -0.8520 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5025    0.2807    0.6500 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4430   -0.7041   -2.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.9632    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.3318    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    2.5645    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    1.1157   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    3.5852    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    2.1274   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    3.3454    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996    1.9019   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877    0.6683   -2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461   -0.4752   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7940   -0.2309   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063   -1.2931    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -1.7815   -1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9707   -2.5994   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9228   -2.8436   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1090   -2.1423    1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9207    0.3088    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097   -1.3540    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0248   -2.5303   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444   -1.6353    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930   -0.0093   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    0.9372    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543   -0.9554   -2.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311   -1.4376   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380   -3.6259    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -2.2904   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855   -0.1860    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1154    0.4853   -3.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256    0.1421   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    4.5389    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    4.1382    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    0.5348   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177    1.5648   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416    0.4129   -3.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1059    0.7983   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949   -1.9838   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4138   -3.4591    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -3.8605   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5694   -2.8435    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3973   -2.6773    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9122   -1.7895    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194    0.9259    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2968    0.7716    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7454    0.3354    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 41  1  0  0  0  0
  4 12  1  0  0  0  0
  4 42  1  0  0  0  0
  5 13  1  0  0  0  0
  5 43  1  0  0  0  0
  6 16  1  0  0  0  0
  6 44  1  0  0  0  0
  7 24  2  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 48  1  0  0  0  0
 10 28  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46948263

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.08
10 -0.84
11 0.28
12 0.28
13 0.28
14 0.28
15 0.46
16 0.28
17 0.2
18 0.23
19 0.04
2 -0.56
20 -0.15
21 -0.15
22 0.09
23 -0.15
24 0.54
25 0.44
26 -0.14
27 -0.15
28 0.1
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 0.37
33 0.37
4 -0.68
41 0.4
42 0.4
43 0.4
44 0.4
45 0.15
46 0.15
47 0.15
48 0.37
5 -0.68
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.68
7 -0.57
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 10 cation
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
5 1 8 17 18 19 rings
6 18 19 20 21 22 23 rings
6 2 11 12 13 14 15 rings
6 26 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
02CC5FA700000001

> <PUBCHEM_MMFF94_ENERGY>
96.397

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.368

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18271517685173320106
10554248 39 10953727889985007208
10622 236 17825932746706577346
10677351 27 18269563753730980190
10883706 89 12607136080018202108
11103572 155 17896038750834093179
11135609 12 18202287991612532013
11399510 152 17482832660579352243
11991303 11 17754165393584453629
12013929 27 17676766453562875978
12107183 9 18130511929176972313
12422481 6 16988841708922694981
13553643 44 18335432287122097331
13673619 4 18260826029862996341
13690498 29 18261108548211025781
13782708 43 18187914102135956189
14420673 8 18411983590183503279
15064986 96 17631748140349758143
15082195 135 11241964889244956877
15150950 15 18115037410327199483
15183329 4 18341888602051061071
15350500 185 8790610252142738719
15352257 5 18334857229692037911
15669420 48 16226332606973490212
15684393 108 17821730541613088999
15728490 83 18267298746945808347
17686467 74 18270666603550665056
19841028 212 17985810757212291871
20715895 44 8142084273829027740
21033648 29 11959460041557299053
21599406 157 16877931720524419783
22122407 14 12102977107469944298
2303208 19 18187353355553680693
23522609 53 18118993350100761316
249057 25 13263215776150355605
2838139 119 9654758312317272973
312425 54 15554438617782099790
32027 91 18270100423280657237
3459 39 11025803098089562652
3862424 121 17313678165075552907
3991529 202 14404363663175832910
439807 62 18187079529765972527
4435113 14 18262527012605321507
4461854 278 17775276180505264246
44880168 125 17275100622292560614
474113 269 18128525155011471807
4918590 3 17022618689074951284
504843 32 17905889176613483101
5104073 3 18060409222888371777
513202 73 18408319987359489417
5470011 282 17313105258733577799
6201460 15 17684357365697869850
6712543 237 16128651968650898903
7918774 8 18272081699703604780
7970288 3 18268134367488077210
8863177 126 18339071692030987669
9896288 288 17986119505194551625
9980921 177 14692309334466880719
999808 66 18260269655683424307

> <PUBCHEM_SHAPE_MULTIPOLES>
632.82
23.57
3.99
2.11
15.46
1.1
0.26
-21.3
-1.86
-0.36
-1.02
-1.85
-0.87
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1348.98

> <PUBCHEM_SHAPE_VOLUME>
354.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$