62307
  -OEChem-05042420133D

 53 55  0     1  0  0  0  0  0999 V2000
    3.5654   -3.3199   -0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    0.1048   -0.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -0.9811   -0.1476 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.0291   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    0.2170   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946   -1.1814    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403    0.2198   -1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -1.1313    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538    0.1604   -0.6356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1506    0.0322    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    1.4681   -1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.3336    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -2.1510    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474    0.0382    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855    0.9454   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.8586    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061   -1.9086    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3307    1.2436    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3106   -1.1618    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    2.2010   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    2.1141    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7135    1.2492    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933   -1.1563    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.7853    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3947    0.0492    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -1.9138   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    0.2666   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684    1.1442   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -0.3872    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -2.1286    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    1.1680   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836   -0.5916   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -2.0198   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879   -1.1971    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -0.6686   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.8356    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -0.9032    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    1.4819   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611    2.3389   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169    1.6196   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    0.4901   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    0.3345    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -1.3451    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051   -1.3945   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -2.8724    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125    2.1837    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7739   -2.1059    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594    2.7229   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    2.5671    2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2599    2.1876    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2238   -2.0906   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929    3.7623    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4713    0.0535   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  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
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  2  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  2  0  0  0  0
 19 47  1  0  0  0  0
 20 24  2  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  2  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62307

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
61
182
121
63
169
34
168
59
122
40
57
89
41
172
47
96
30
32
69
166
114
156
100
90
146
23
97
153
119
18
98
62
11
48
68
127
88
175
60
125
162
149
133
55
135
170
157
43
180
14
45
123
67
39
106
136
132
93
91
84
99
92
25
184
26
164
138
36
141
154
158
178
95
85
147
16
177
112
101
46
167
140
109
171
78
65
155
107
151
44
49
42
79
143
53
103
128
111
173
38
117
181
104
120
160
108
75
129
12
110
126
15
161
142
113
54
137
74
124
33
35
179
64
19
76
174
145
150
24
152
130
159
22
102
20
71
80
37
183
86
77
134
83
9
148
144
58
118
28
81
87
176
82
3
105
27
21
139
66
8
165
115
5
73
72
56
131
163
10
4
31
29
17
1
94
70
116
51
6
52
13
50
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.14
12 0.12
13 0.57
14 -0.14
15 -0.15
16 -0.15
17 0.06
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.48
4 0.3
41 0.15
42 0.15
46 0.15
47 0.15
48 0.15
49 0.15
50 0.15
51 0.15
52 0.15
53 0.15
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
6 12 15 16 20 21 24 rings
6 14 18 19 22 23 25 rings
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000F36300000002

> <PUBCHEM_MMFF94_ENERGY>
91.8464

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18200858635144412639
10165383 225 18335707200147584052
10554248 39 17631728249970731189
10595046 47 18342459249118178347
10670039 82 15625679248800399888
11719270 70 13623522459796944833
11991303 11 15985098657087710981
12236239 1 18410014326045273079
12403259 415 18041273279499644108
125118 31 18412264996230286345
12516196 113 18186803600040505525
12596602 18 18412265034820967571
12616971 3 17703496731930963588
12730499 353 18412268367446765066
12788726 201 17060349499870225313
13533116 47 18410577253711539602
13673619 4 17969788471639779694
13878862 14 18340187618865916628
13955234 65 18410849946181795586
14251732 16 18341332292680925391
14461889 52 18262238944721559875
14528608 73 18060421343480635529
14565420 104 18267015232402853856
15183329 4 11025793181094328751
15348495 7 18410292510676011171
15475509 35 17023731322529171058
15880784 105 18410296895937944659
17349148 13 16081091454940548967
17844677 252 18339647737397866129
18222031 100 16443068283184917559
20157964 124 18411984662981114202
20511986 3 18260820498155823015
20567600 234 18188490289047104677
21049683 271 18262524676997291254
21130935 74 18408046195984410675
21315764 268 18410571752222651125
21344244 78 18059000671985061090
21641784 216 15697733544672391817
21792934 111 18337379457921487657
22079108 93 18341047514389106453
22149856 69 18114762473112704793
22956985 138 14853825277473060418
23081809 10 18060418006865871063
23559900 14 17749686128840270214
3178227 256 18410570648917319946
3663271 9 18342462543511023491
394071 54 17240493549485097548
4072396 5 16008743624023841195
4073 2 18188215402745483339
4325135 7 18341051899777588613
44555599 121 18130235839836615673
5104073 3 18261383391441505665
5912855 24 17987225806479976375
960060 61 11455892503006176840
9849439 229 18053657260259948464

> <PUBCHEM_SHAPE_MULTIPOLES>
498.66
18.18
2.56
1.22
25.14
0.43
-0.11
-2.97
3.3
-4.87
0.35
-0.75
-0.49
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1052.993

> <PUBCHEM_SHAPE_VOLUME>
277.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$