99640033
  -OEChem-04242409053D

 41 43  0     0  0  0  0  0  0999 V2000
    5.2153    2.4060    0.6733 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0438   -2.3639   -0.1203 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -2.4667    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229    2.4720   -0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    0.1633    0.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -0.4877    0.2017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    1.2476    0.6789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5919    0.3753   -0.1680 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -0.4526    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    0.1716   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -0.8827   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.9638    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -1.2148    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    0.8654    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -0.0610    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349   -0.5298   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -2.3354    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857    1.3101    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321   -0.9610   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878   -1.9013   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295   -2.8042    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1530    1.3159   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994   -0.9551   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599    0.1832   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5293    1.7750   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8863    2.3836   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0343    3.7111   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116   -1.8375   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526    0.5261    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    0.9878    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    1.5684    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532   -3.0944    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -1.8768   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -3.8719    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    2.2024    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -1.8366   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5137   -0.0536   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8245    0.1879   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7551    1.7359   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1942    4.3954   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0260    4.1430   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4 25  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  0  0  0  0
  7 14  2  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99640033

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
32
73
61
71
9
34
21
40
89
64
58
87
84
45
44
50
10
62
68
53
69
8
23
85
81
48
7
15
6
56
79
19
38
72
75
88
74
33
4
77
66
20
54
52
91
43
76
22
49
26
93
39
1
60
90
86
46
41
31
47
59
57
78
16
11
70
63
80
35
5
51
30
65
55
13
37
25
82
67
83
3
27
42
92
24
14
29
17
36
18
12
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.19
10 -0.02
11 -0.3
12 0.12
13 0.72
14 0.14
15 -0.15
16 0.12
17 -0.15
18 0.19
19 -0.15
2 -0.19
20 0.19
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.62
26 -0.14
27 -0.3
28 0.15
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 0.59
6 -0.55
7 -0.71
8 -0.55
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 acceptor
1 8 donor
5 5 7 9 11 14 rings
6 10 18 19 22 23 24 rings
6 12 15 16 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
13

> <PUBCHEM_CONFORMER_ID>
05F062E100000002

> <PUBCHEM_MMFF94_ENERGY>
76.2907

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113623348922605249
10050765 1 18337389340858052755
100830 39 18411420592247249161
10669705 176 18410290294668136799
10670039 82 18335696161490425487
10763959 59 18340206388347799064
10835480 77 18272090465858586398
11408170 132 18335712655083214948
11719270 70 17989488516227894406
12107183 9 18046332046821768155
13690498 29 17916296320478876655
13885169 127 18410856572920551302
14556957 393 16343433863833707617
14919807 6 18267316348190695420
14933364 13 18411421734755593822
15064981 113 16772664396204235837
15152005 290 18337670790465522589
15183329 4 18343022160079212618
15419008 91 18059842996597317168
1577012 14 18259980453100692771
15778101 99 18409167697564523753
16120349 189 17897432914683431677
17844677 252 18339368573028982872
19304152 47 17386291983390806513
19611394 137 17968954122976731123
21033648 29 18272075145662866552
21267235 1 18337676442283781459
21279426 13 18343869909472293426
21424621 283 18186240632421834162
21585482 111 18046063762360237765
21792961 116 18060424598923616083
23081809 10 17748819726863035466
23522609 53 17604163579124284468
23559900 14 18130220566299323416
2747138 104 18043818791480457443
3004659 81 18410577319159370442
4073 2 18114467872431640042
4144715 1 18190466154307092608
5104073 3 17967809423560541219
531348 171 18273494589579088455
59755656 215 18341615876223035886
6327066 14 18264202527277498389
6328613 192 18410294679202063185
636775 72 18337668723568349472
9980921 7 17822005386310288789

> <PUBCHEM_SHAPE_MULTIPOLES>
509.44
23.53
3.29
0.74
10.3
1.01
-0.02
13.8
-5.03
-7.7
-0.07
0.55
0.05
1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1112.891

> <PUBCHEM_SHAPE_VOLUME>
275.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
