36294
  -OEChem-06302402193D

 69 71  0     1  0  0  0  0  0999 V2000
   -1.2780    0.8560    0.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    0.2231   -0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    3.4021   -1.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    0.5749   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -0.6662   -1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -0.0750    2.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -3.0625   -0.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270   -3.4409    1.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429    0.4205   -2.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    4.3683    1.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    3.6946   -0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -1.8346   -2.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -2.7574    2.3582 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -0.0434    0.5943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    2.1904    0.0321 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4012    1.6212   -0.8467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0113    2.1218   -1.1918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3252    2.9211    1.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0418    2.3457    0.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0834    2.3833    1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    0.7908    0.9511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0923   -0.5365   -1.4931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6930   -0.3100    2.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4766   -1.9276   -1.6992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5221   -1.6955    1.3730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5029   -1.8579    0.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4114   -0.6632   -0.7631 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5942   -2.7610   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495   -2.7955    0.0445 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6207   -1.3769    0.1508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4884   -0.7139   -1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -1.3959    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    2.7177   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    1.8062   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    1.4385   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378    2.7391    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360    1.7920    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    2.9612    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    1.3606    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    1.7363    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -0.0502   -2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761   -0.2597    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -2.4419   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -1.8182    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -1.9424    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -0.6444   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -3.7849   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -2.3515    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733    4.7026    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    4.8382    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    3.6426   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    4.1405    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -3.3780   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -0.8313    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    3.3032   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885   -0.6751   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987   -1.6171   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629   -1.9055   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -1.9338    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -2.7668   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -1.3174   -2.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -3.6656    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -2.6720    3.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657    0.7995    3.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -2.9773   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -4.3343    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445   -0.0800    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    0.4643   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0385    0.3697   -3.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  3 55  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 30  1  0  0  0  0
  6 23  1  0  0  0  0
  6 64  1  0  0  0  0
  7 26  1  0  0  0  0
  7 65  1  0  0  0  0
  8 29  1  0  0  0  0
  8 66  1  0  0  0  0
  9 31  1  0  0  0  0
  9 69  1  0  0  0  0
 10 18  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 19  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 24  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13 25  1  0  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 14 32  1  0  0  0  0
 14 67  1  0  0  0  0
 14 68  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 28  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  1  0  0  0  0
 30 54  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36294

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
104
73
70
23
65
66
79
54
31
68
72
49
82
91
27
46
87
48
74
19
62
105
32
58
53
3
100
89
37
28
94
36
88
86
4
39
41
80
84
101
63
47
20
6
96
76
102
90
64
57
11
75
22
25
35
81
12
92
95
13
56
98
29
45
42
52
7
97
55
9
77
2
59
5
24
67
83
26
103
78
33
30
14
44
16
71
61
69
17
8
60
93
99
10
18
51
15
38
43
34
40
50
21
85
106

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.99
11 -0.99
12 -0.99
13 -0.99
14 -0.99
15 0.28
16 0.28
17 0.28
18 0.27
19 0.27
2 -0.56
21 0.56
22 0.56
23 0.28
24 0.27
25 0.27
26 0.28
27 0.28
29 0.28
3 -0.68
30 0.28
31 0.28
32 0.27
4 -0.56
49 0.36
5 -0.56
50 0.36
51 0.36
52 0.36
55 0.4
6 -0.68
60 0.36
61 0.36
62 0.36
63 0.36
64 0.4
65 0.4
66 0.4
67 0.36
68 0.36
69 0.4
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
27
1 1 acceptor
1 10 cation
1 10 donor
1 11 cation
1 11 donor
1 12 cation
1 12 donor
1 13 cation
1 13 donor
1 14 cation
1 14 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 15 16 17 18 19 20 rings
6 4 21 23 25 26 27 rings
6 5 22 24 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

> <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>
00008DC600000001

> <PUBCHEM_MMFF94_ENERGY>
64.2958

> <PUBCHEM_FEATURE_SELFOVERLAP>
137.139

> <PUBCHEM_SHAPE_FINGERPRINT>
11007060 377 17626676251708249296
12156800 1 17253941465961342147
12160290 23 17689457995605803580
12553582 1 18197801949600223951
12788726 201 18053958250902932865
13140716 1 18339379537853701488
133893 2 18266757937532551145
14081887 123 18198627631720500090
14787075 74 18409172121602534214
20600515 1 18115886112811792772
21421861 104 18124349114083245440
23419403 2 17054094331391800529
23559900 14 18263351628934884645
238 59 18056473091925491237
3027735 51 17465657888872418887
3459 83 11891599210129594264
35225 105 17397267131437036666
392239 28 18413110537909314234
463206 1 18340211915590745019
469060 322 17200193051139493958
513532 50 17613384071161141869
550186 7 16013825781384600348

> <PUBCHEM_SHAPE_MULTIPOLES>
580.82
8.19
4.85
2.26
2.59
2.72
0.17
-5.91
-0.34
1.76
0.78
-2.11
-0.4
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1191.279

> <PUBCHEM_SHAPE_VOLUME>
328.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
