70867607
  -OEChem-04252405563D

 39 40  0     1  0  0  0  0  0999 V2000
    3.8737    0.5972    0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226    3.8901    0.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    3.3063   -1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    0.4697   -0.3936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2421    0.5019   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579    1.5827    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -0.8957   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    0.1609    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883    0.8745   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -1.8137   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.2545    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    2.9912   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    0.1924    1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    0.9059   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    0.5649    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -3.0907   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   -2.5314    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -3.4494    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844   -0.5387    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113   -0.6163    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7027   -1.8476   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681    0.7435   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470    1.4534    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.5254    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -0.1263    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    1.1420   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -1.5487   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -0.5728    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169   -0.0719    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    1.1983   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -3.8057   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -2.8123    2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232   -4.4438    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    4.8144    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -1.3759   -0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4627    0.2564    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361   -2.1676    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717   -2.6767   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400   -1.6418   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  2  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 11 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  3  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70867607

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.16
10 -0.15
11 -0.15
12 0.66
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.07
2 -0.65
20 -0.29
21 0.14
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
35 0.15
36 0.15
4 0.29
5 -0.14
6 0.06
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
3 2 3 12 anion
6 5 8 9 13 14 15 rings
6 7 10 11 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
04395A9700000001

> <PUBCHEM_MMFF94_ENERGY>
56.3882

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18341045230015423816
11545043 162 18201711835304432810
11796584 16 18198341759351782578
11809386 21 18334005069794994050
12549972 3 17630864080796079040
12553582 1 18051705622287140759
12633257 1 16414365652359159095
12643181 29 18124317096062402694
12788726 201 18192172548940039845
13009979 54 18260838136795275620
13140716 1 18339929341466442313
13583140 156 17774991393838969288
13955234 65 17043738383852911835
14251751 93 18410011001234326730
14844126 61 18411979165365180507
15042514 8 18410296930339640353
15230672 131 17977107856417241846
17492 89 18337110180778160302
17844677 252 18342459245076685016
1813 80 18054524770153304519
19141452 34 18264209098197289132
193927 3 18114463482558279842
20361792 2 18051971721555121231
22112679 90 18193575564880401329
23379529 103 17680156466870298122
23503958 8 18409727365983751914
23559900 14 18339910610887256624
23598288 3 18334585671931580837
312423 11 18187375375845849604
44062 13 18339644430679353646
4409770 3 18409726232434314477
463206 1 18046342208509174923
5104073 3 18412536592982079216
57100710 210 18342175613350885926
59755656 520 18195238928162397861
77188 2 18122905593208394573
7970288 3 18120937462641565002
81228 2 18411976975596510521
90316 7 18198355124798890617

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
10.39
4.08
1.22
22.63
1.58
-0.06
-8.5
0.98
-6.46
-0.18
-0.58
-0.14
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.913

> <PUBCHEM_SHAPE_VOLUME>
231.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$