2467
  -OEChem-04262417193D

 47 48  0     0  0  0  0  0  0999 V2000
   -0.2395    1.3440   -1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -1.7428   -0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    2.6243    0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -1.2642    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -0.0296   -0.1048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618   -1.3184   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    0.2764    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1692   -1.1716   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3645   -0.1209    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -0.0605    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    1.3149    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    1.3364    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    1.0599   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    0.4422   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -0.9325   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    1.2658    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -1.5105    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    0.6879    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349   -0.7002    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -2.1042   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    3.2930   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265   -2.6892    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745   -1.5172   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086   -2.1483    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -0.3208    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372    1.3359    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6193   -0.8228   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6412   -2.1230   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9437   -0.5128    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9067    0.7397    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900   -0.8182    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -0.3375   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    1.6158    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    2.0705   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    2.3246    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347    0.5984    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -2.5948    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    1.3180    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -2.6555   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -2.7539   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -1.2201   -2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.8854   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    3.2122   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    4.3504   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729   -2.9645    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455   -3.1287    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424   -3.0954   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2467

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.27
12 0.06
13 0.42
14 0.09
15 0.08
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.28
21 0.28
22 0.28
3 -0.36
37 0.15
38 0.15
4 -0.36
5 -0.81
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
5 5 6 7 8 9 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000009A300000001

> <PUBCHEM_MMFF94_ENERGY>
80.2599

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17313388885551999360
10759866 29 18193280921058863444
12107183 9 18124885547467633521
12166972 35 18343021081894878008
12236239 1 18202282520177364707
12403260 363 18411703166587764777
12616971 3 18201717379822284143
13167823 11 18413108381624591689
13533116 47 18410293639804225025
13836976 161 18341618156439265420
13862211 1 18337106766211004178
13911852 28 18118961395754627602
13955234 65 18336828718391511592
14178342 30 17914061893032047224
14341114 176 18412827971129896483
14341114 328 17775291577466380969
14790565 3 17398678290398274772
14863182 85 17489598839443795734
15196674 1 18341331201680455203
17349148 13 18411985754124139219
17862501 102 18272088275177189698
18222031 100 18334574608111507608
20028762 73 18201716241039785823
20261772 1 18131063844310013934
20511986 3 18201706363362999603
20645477 70 18187645842473201369
21267235 1 18341052918001692994
21709351 56 18408881807166605133
23402539 116 18335417929229847579
23522609 53 18121533230592848320
23557571 272 16877940512965442469
23559900 14 18260830448608663097
3004659 81 18272377481348403005
3286 77 18408322164216734188
350125 39 18413388743878192696
3680242 22 18343027692097641451
439807 62 18197492043217537047
465052 167 18409172099442200794
5104073 3 18201431416341181120
5312544 6 18267305515524018916
602551 16 15482096293256136381
67856867 119 18342455988837503025
9999458 23 18113617919482497574

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
13.08
2.82
1.06
15.96
0.81
0.23
-6.32
-2.66
-3.93
0.69
0.23
0.05
-1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.864

> <PUBCHEM_SHAPE_VOLUME>
246.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$