449093
  -OEChem-04242410013D

 29 30  0     0  0  0  0  0  0999 V2000
    6.0441   -0.2559   -0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    0.1241    0.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -1.8163    0.1763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    1.7930    0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -1.1706   -0.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    1.2173   -0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -0.4535    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    1.0669    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    0.4886    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    0.3211    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -0.0762   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -0.1601   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -0.9225    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -2.1994    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037   -0.0276   -1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    2.0709   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    1.7628    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    1.6726   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177   -0.8668    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.1515    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -2.4326    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598   -1.9343   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -1.0064    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -3.2382    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    0.6192   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -1.0109   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389    0.3895   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    3.1229   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8037   -0.7869    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  2  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
449093

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 -0.29
11 0.48
12 -0.28
13 0.42
14 0.04
15 0.14
16 0.47
19 0.4
2 -0.87
20 0.15
21 0.27
24 0.15
28 0.15
29 0.4
3 0.03
4 -0.62
5 -0.57
6 -0.57
7 -0.15
8 0.51
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0006DA4500000001

> <PUBCHEM_MMFF94_ENERGY>
25.6082

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.987

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410011031104133322
10680689 15 18334861606004964232
11458722 379 18335136492407131083
12032990 46 18339360893812126027
12236239 1 17603586309369965932
12757275 245 18409448098171851459
13167823 11 18261108548405860010
13288520 33 18412544318615348554
13296908 3 18271520995896922360
14251731 8 18411981338913615372
14386348 63 17775288253145863094
14508225 48 18337376249850027901
15375358 24 17775281634659145732
17804303 29 18413670231671045201
17834072 33 18260833722186125708
17870717 6 18342750576354266438
18186145 218 15068628205759256644
19141452 34 17917151723276617727
1986462 14 18410573980898818309
20279233 1 17846500314099225756
20300324 65 18334296474276676088
20325693 3 18334861597562579509
20374829 77 18341047501435879583
20432913 95 16272210786436208182
20645477 56 18337953381379265081
20645477 70 16558188177674621284
20871999 31 18334575741571650724
21267235 1 18336269028586909707
22094290 60 18408040719009161641
221490 88 18338238292482403896
22485316 2 18409728435625631522
2297311 6 18413113865649073036
2306618 200 18201725029037953257
23175994 123 17203609289321993993
23402539 116 18186517688151341124
23403322 49 18413669114794938314
23557571 272 18272091569966205856
23559900 14 18341320180404204776
4214541 1 18410572868840028736
4921388 177 16733276727989264778
5104073 3 18342454863571571600
559249 180 18261948527791691530
573450 72 18261383408937437882
58051976 100 18335419049973601798
633830 44 16371015066119609880
67856867 119 18188492501446048196
7062679 117 18408606976736104302
9709674 26 18194115446052500402

> <PUBCHEM_SHAPE_MULTIPOLES>
298.5
10.52
1.88
0.85
12.41
0.1
0.23
3.04
0.99
-2.61
-0.02
0.79
-0.03
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.988

> <PUBCHEM_SHAPE_VOLUME>
166.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$