70607862
  -OEChem-04262408323D

 45 47  0     1  0  0  0  0  0999 V2000
   -1.7081   -0.0414    2.0760 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    3.1518   -0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    0.4920   -2.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -2.6245   -1.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4994   -0.5791   -1.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    1.7943   -1.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    0.3408   -0.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    1.4696    0.7148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    1.1786    0.7405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7365    1.7707    0.0739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4797   -1.0601   -0.2861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7831   -1.2920    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    0.8178   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -2.6963    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392   -1.0233    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -1.3599   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    1.5092    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    4.0752    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    1.1525    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -0.0582    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258   -1.3290    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675    0.0915   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -2.4503    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -1.0295   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -2.3006   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    1.8421    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968   -1.6301   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636   -3.4565    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   -2.8999    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -2.8416    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   -0.0312    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130   -1.7612    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -1.0953    2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    1.2243    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    5.0862    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    3.9516    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345    3.9605    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424   -2.8415   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102    0.9989    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948    2.0259    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -1.4581    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626    1.0761   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -3.4399    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -0.9131   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568   -3.1735   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70607862

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.45
10 0.54
11 0.36
12 0.23
13 0.58
16 0.66
17 0.57
18 0.28
19 0.2
2 -0.54
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
34 0.37
38 0.5
4 -0.65
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.57
7 -0.59
8 -0.65
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 12 14 15 hydrophobe
3 4 5 16 anion
4 7 9 10 13 rings
6 20 21 22 23 24 25 rings
7 1 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043563F600000001

> <PUBCHEM_MMFF94_ENERGY>
65.6564

> <PUBCHEM_FEATURE_SELFOVERLAP>
59.614

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16443064989388229738
10616163 171 18265339404698593834
10670039 82 10229741329863073418
10928967 22 18271817765885897934
11725454 13 13469587460232207849
11991303 11 18044938957342559989
12553582 1 18335421287635869082
12596599 1 17775294871437752390
12596602 18 16486970730843071874
12633257 1 16988295234421603259
12788726 201 18265041445273534481
13103583 49 17561094604641425194
13533116 47 18129378370668324699
13544653 18 18409728486817144356
13690498 29 18268445546690579588
13911987 19 17612885102882978132
14251757 17 17313652837152098475
15537594 2 18341343278843681118
17357779 13 18186803595281340626
20775530 9 17972326380104172682
21864079 5 8141549910550622775
235170 7 16732700554269537854
23559900 14 18115303509383988820
23598288 3 18267604445374856364
3027735 51 18264483984267315891
46194498 28 16879640511817254903
463206 1 18265611159595062546
474 4 8718565903462100675
5309563 4 18337962297451965970
59025328 239 17697563900759089517
613672 6 18335410322610664682
9709674 26 18335415773082587480

> <PUBCHEM_SHAPE_MULTIPOLES>
479.03
10.14
3.55
1.76
10.92
1.99
-0.14
-8.28
-1.35
-1.01
0.43
-1.86
-0.6
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.04

> <PUBCHEM_SHAPE_VOLUME>
273.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$