101560
  -OEChem-04262411593D

 47 48  0     1  0  0  0  0  0999 V2000
    2.8439    0.7259    0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915   -1.9429   -0.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    2.2491   -0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -1.0715    1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    2.9300    1.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -1.5769   -0.1737 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7637    2.8638    0.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6293   -0.1596   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425    2.0641   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073   -2.5694   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966    4.3035   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -1.6291    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    2.3601    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -2.0617    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    1.6810   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -1.8361    1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    1.6736    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -2.6933   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    1.0506   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -2.2423    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    1.0358    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -3.0993   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    0.4129   -1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -2.8738    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214    0.4055   -1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -1.6209    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    2.8360    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    0.1478   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783   -0.1131   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    2.0771   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945    2.4919   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -2.5887   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -2.3245   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598   -3.5837   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    4.3484   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    4.8706    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    4.8041   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334   -1.3435    2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    2.1577    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -2.8876   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    1.0294   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -2.0646    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637    1.0284    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -3.5896   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   -0.0798   -2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -3.1881   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868   -0.0928   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 20 42  1  0  0  0  0
 21 25  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101560

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.56
12 0.63
13 0.63
14 0.09
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.43
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 4 acceptor
1 5 acceptor
6 14 16 18 20 22 24 rings
6 15 17 19 21 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00018CB800000001

> <PUBCHEM_MMFF94_ENERGY>
63.8025

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17902508525674234233
1100329 8 18409730633968424451
11578080 2 17488732514517769058
12156800 1 16309433781657674893
12422481 6 18046093642504647531
12539773 59 17559673936965933465
12553582 1 18121493562005286049
13122387 1 18336820879811841229
13140716 1 18336539503972787064
13149001 5 18336253592115530871
14251745 187 17758668237043527369
17492 54 18188203192042261967
19930381 70 18268151950862770895
20600515 1 18195218093175201464
20764821 26 18339080526768159716
20775438 99 17552595495944978271
20905425 154 18050288368720194351
21285901 2 17322084064344861375
21857420 4 15975183337973271239
22113638 7 18338795620028073012
23419403 2 17897476993273219025
23559900 14 18340482387236159760
23566358 2 18265041608540125495
238 59 17548382235673403757
3027735 51 17834677475729075349
4409770 3 17042031941622526084
6287921 2 17696476178663507499
70251023 43 17045116617531081055

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
6.63
5.17
1.41
1.93
1.68
0.09
-1.09
-1.87
1.58
0.22
-0.66
-0.24
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.136

> <PUBCHEM_SHAPE_VOLUME>
273.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$