70475099
  -OEChem-05052414413D

 46 48  0     0  0  0  0  0  0999 V2000
   -2.2528    1.4100   -0.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476   -0.9202   -0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017    1.1075   -2.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.5819    2.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.2734   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195    0.5374    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527   -0.9478   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503   -0.7123    1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043   -2.1803   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7805   -1.8684    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    0.1431   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    1.3880   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881    1.3442    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    1.2576   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    1.4966    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3207    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    1.2357   -1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238    1.4746    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829   -0.0557    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -0.9731    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556   -0.4061   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -2.2411    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234   -1.6740   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -2.5915   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    1.1380   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260    0.9179    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049    1.3200    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174   -1.1985   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8402   -0.6926   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -1.0120    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603   -0.4818    2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5286   -2.9644   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -2.5961   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173   -1.6166    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162   -2.7591    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    1.1739   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    1.5983    1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    1.7279    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458    2.0146   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592   -0.7126    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559    0.2994   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    1.0428   -3.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    1.6617    3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -2.9552    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7493   -1.9463   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614   -3.5784   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 42  1  0  0  0  0
  4 18  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70475099

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.23
11 0.66
12 0.08
13 -0.14
14 -0.15
15 -0.15
16 0.29
17 0.08
18 0.08
19 -0.14
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.53
36 0.15
37 0.15
4 -0.53
40 0.15
41 0.15
42 0.45
43 0.45
44 0.15
45 0.15
46 0.15
5 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
1 4 donor
6 12 13 14 15 17 18 rings
6 19 20 21 22 23 24 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
5

> <PUBCHEM_CONFORMER_ID>
04335D5B00000001

> <PUBCHEM_MMFF94_ENERGY>
57.1615

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17127329386271832888
10319926 262 16916800565120907511
10498660 4 12685105756647191964
10692045 39 13182748005028682708
10928967 22 18338782473107715619
11089746 13 11311782756353334172
11763715 3 18191608392655489212
11796584 16 18339640044784222773
11961588 58 12468651555122370208
11991303 11 17680141872914168405
12422481 6 15698003994014618825
12596602 18 17060335257832927243
12633257 1 17131833213568898453
12670546 177 15357986659075910968
13103583 49 17775011184826586923
13533116 47 18339644537351753657
13914758 101 17774996870376023637
13955234 65 18198058294977292624
1420 369 18408885135328259991
14251751 18 18410573968035080487
14251764 30 18410295795935979203
14528608 73 12757150190472886067
14848178 5 18409722946019480942
14951699 99 13686000056192951618
15475509 35 18271522082513306754
15961568 22 9295291638037001307
17349148 13 18342746216888653111
1813 80 17894905243701639580
19377110 9 14261062255744354533
193927 3 18408603643160994122
19784866 240 18337116678520418684
1979834 28 15410905062604138724
20567600 234 13254784755358083843
20567600 247 18187366540560187867
20645477 70 17168427167901584629
20775438 99 17313953072809884618
20775530 9 18049715218605235762
21452121 103 10952056641158768836
21475661 188 10951753184613485186
21641784 216 14201388348978861119
22393880 68 16153697756936428325
22950370 63 18409732854588102177
23379529 103 17677627521569797763
23522609 53 18122660259775461564
23559900 14 18410281528255237821
25222932 49 17771340065509014718
2748736 6 9295280621466920934
2838139 119 8430309126320883450
2916195 48 10519983773015624189
29717793 49 17676481800625955357
3089732 80 18408323285034750667
312425 54 18202566194066789003
33382 64 18409172108042334272
3472631 163 9871756784513110763
34797466 226 16226330434294726551
4340502 62 18341043134155863776
46194498 28 16660933286681919158
463206 1 18411135874359506275
465052 167 18273500061540847294
474 4 11239705401545008052
5104073 3 17131555063308422899
543368 44 8142083161564782519
7064713 232 14620788318892942740
7970288 3 18117844524248829555
960060 61 17313105224779917054
9841814 1 17418096563455929680

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
14.47
2.5
1.71
7.67
1.09
0.2
12.09
0.28
-1.39
0.24
-0.38
-0.37
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1009.525

> <PUBCHEM_SHAPE_VOLUME>
256.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$