710421
  -OEChem-06202408563D

 28 29  0     0  0  0  0  0  0999 V2000
    2.1345    0.8741    2.3043 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -0.4652   -0.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195   -0.5850   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889    1.6690   -0.3192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    2.3356    0.4002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089   -1.0709    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   -0.3250   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475   -1.3097    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.2835    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -2.4423    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.5797    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -0.5300   -1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -1.0030   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    1.2791    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    0.1695   -1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394    1.0741   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    0.2514   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    0.3823   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    1.4000    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -2.9740    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -3.2826    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211   -1.2307   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -1.8555   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593    1.9878    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5761    0.0101   -2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.6187   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    2.4839   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8736    1.8495   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 18  2  0  0  0  0
  4 18  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 19  3  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
710421

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
72
38
45
8
39
61
23
15
34
63
14
40
12
73
2
70
59
13
66
11
21
48
71
36
3
42
49
62
29
67
16
69
57
19
55
46
5
17
28
6
60
58
52
10
31
74
47
25
53
9
41
20
43
33
7
30
37
4
32
44
68
54
64
18
26
27
35
65
56
22
51
24
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 -0.11
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.62
19 0.49
2 -0.28
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.37
28 0.37
3 -0.57
4 -0.8
5 -0.56
6 0.09
7 0.05
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 2 6 8 9 10 rings
6 7 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000AD71500000001

> <PUBCHEM_MMFF94_ENERGY>
43.4603

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410009918733788973
10670039 82 18187937135956264772
11543360 7 16845566556467950575
11640471 11 17386006221471796802
12236239 1 17240762930360753524
12730499 353 18201447986225216695
12892183 10 14201391660440609527
13583140 156 15864073225789316737
13675066 3 11891334236332643719
13764800 53 18187375366791645930
13965767 371 17603572033283835308
14251764 38 16662592286873021109
14528608 73 18412819175712166149
15210252 30 18408890633203754440
1798214 55 18334576832398223101
1813 80 12391514182872536386
18186145 218 18060143158222215419
200 152 15410906153826427246
20510252 161 18190754221979897082
20645477 70 17060072440742523414
20715895 44 17027658687642803589
21524375 3 18336264548545889554
21756936 100 15432036671969655110
221357 26 17704077269775844856
23402539 116 18339636845471463206
23526113 38 17845949467606614306
23557571 272 18128818740371467966
23559900 14 18413112775455406358
3323516 105 17560797740527822032
3472631 163 18041848444820174908
350125 39 18116993282651184606
4028521 119 18413390934131795461
4340502 62 16081092576032502273
465052 167 11239704336683574605
474 4 17894355470712890583
4990 188 17918275346122435943
5104073 3 18114747015277486907
59755656 520 18040712597505836686
7364860 26 18196647393709213690
7808743 9 18188492505313442052
8272917 22 15647044941739888706
8863177 126 13109813116966050557

> <PUBCHEM_SHAPE_MULTIPOLES>
371.18
9.53
2.16
1.37
5.13
0.46
0.35
-4.6
-3.38
0.84
0.56
-1.72
-0.19
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.67

> <PUBCHEM_SHAPE_VOLUME>
205.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
