3463
  -OEChem-04272400023D

 40 40  0     0  0  0  0  0  0999 V2000
   -0.6630    0.1444    0.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -1.5237    0.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    0.2145    1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546    0.1813   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    0.3825   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    1.3361    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    1.5104   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -0.8246   -1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    1.4312    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -0.3489    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311   -0.0907    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -1.3737    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    0.9733    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    0.7515   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146   -1.5953   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -0.5328   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713   -2.5226    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780    1.8872   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    0.7507   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -0.5975   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    0.9712    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    2.3388    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.9483   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    2.2486   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050    1.3608   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -1.0221   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -1.7868   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -0.4515   -2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    1.8562   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    2.1030    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -1.8357    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    1.9789    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -2.5897   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5191   -0.7194   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -3.4771   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.3970   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -2.5947    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5500    2.0691    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691    2.8018   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8634    1.6810   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3463

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
60
54
41
53
50
73
39
34
11
40
69
8
64
9
71
33
15
62
10
57
72
66
38
16
74
75
58
48
7
44
46
55
13
65
19
2
49
23
36
70
1
25
28
20
31
18
27
21
45
26
30
17
61
14
24
47
12
42
4
37
29
51
56
43
52
22
67
32
6
68
5
59
35
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.66
11 0.08
12 -0.14
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 0.14
18 0.14
2 -0.65
3 -0.57
31 0.5
32 0.15
33 0.15
34 0.15
4 0.06
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
3 4 7 8 hydrophobe
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000D8700000003

> <PUBCHEM_MMFF94_ENERGY>
49.9779

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410566280434231675
10366900 7 16487257681770787506
11615757 297 12895075102483202010
12553582 1 18200613465420701472
12592029 89 18334864870623370403
12670545 2 18335702715357460934
12788726 201 18129952177998832096
14251751 93 17532360981463216389
14386348 63 17704354381197248726
14787075 74 11311757489371890397
15375358 24 17989205958116811374
15880784 105 15195567909406325916
17834072 14 17989486329091793576
17870717 6 18059310802434788213
20279233 1 17704075105417886426
20511986 3 18261936527742399456
20645477 70 18059296568770854428
20871999 31 18338240465630392917
21652331 79 9151169848585335658
22485316 2 18411135848673559296
23402539 116 18341603807280706917
23402655 69 18113905983034070420
23557571 272 18131068174380925000
23559900 14 18130516249433939964
2838139 119 17313929824510614485
300161 21 18408885157146221684
3004659 81 18408325462946439110
4921388 177 16588593127114898035
5283173 99 18343015567020382233
543358 83 18334580135613442284
559249 180 18335976484915130827
573450 72 18335692849717258027
58051976 100 18187650214696855759
633830 44 16660645145979287609
6442390 28 10665234743555183616
67856867 119 18261670502011660680
9709674 26 18201442535663454039
9882013 296 11312059850426102977

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
11.25
2.06
1.16
1.15
0.56
0.24
-1.5
1.65
-1.42
0
1.49
0.08
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.238

> <PUBCHEM_SHAPE_VOLUME>
207.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$