66839990
  -OEChem-05042414353D

 62 67  0     0  0  0  0  0  0999 V2000
    2.5680    6.3046   -1.2211 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -3.7423   -1.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3518   -0.8324   -1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   -1.6498   -0.7746 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   -2.6522   -0.6922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562   -0.5664   -0.9627 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -0.0211   -0.2897 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549    0.7841    1.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325   -2.6524   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -1.9265    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -3.0391   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -2.3021   -1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -1.0314    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642   -1.2844   -2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863    0.0080   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031   -2.9980   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116   -2.4475    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5428   -0.4106   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680   -1.0598    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038    0.3235    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -3.3003    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7348   -0.5802    1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -2.7888    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4684   -1.4103    2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    1.0687    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2846    1.7044    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4555   -0.3611    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613    2.4245   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173    2.4008    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9883    0.3351    2.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1690    1.7161    2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    2.7300   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    3.4299    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    4.0406   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    4.7406   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    5.0459   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -3.4937    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -2.1851    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -0.8437    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -2.4326   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -4.1021   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -3.1074   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712   -2.7530   -2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -0.5236    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -1.7955    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3395   -1.7899   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989   -0.5349   -2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    0.8459   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751    0.4137    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -4.3789    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8518   -3.4742    2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369   -1.0110    2.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.4495    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0133    2.2476   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3179   -1.4369    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9578    3.4760    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2619   -0.1978    3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5835    2.2582    3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    1.9620   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4090    3.2241    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243    4.2791   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    5.5233   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  2  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 53  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 54  1  0  0  0  0
 27 30  2  0  0  0  0
 27 55  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 34  1  0  0  0  0
 32 59  1  0  0  0  0
 33 35  2  0  0  0  0
 33 60  1  0  0  0  0
 34 36  2  0  0  0  0
 34 61  1  0  0  0  0
 35 36  1  0  0  0  0
 35 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66839990

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
64
103
35
106
33
80
93
92
9
76
56
105
119
82
29
46
48
3
57
65
70
38
110
16
18
43
90
111
96
60
12
79
44
95
42
6
91
27
97
113
28
45
21
117
98
114
94
41
75
102
74
15
61
20
55
25
73
68
19
53
62
116
115
59
78
107
108
8
10
87
72
109
89
22
51
88
69
83
71
50
67
63
31
66
4
17
101
34
118
100
40
30
11
36
58
84
5
2
24
121
14
32
7
112
120
99
13
37
49
104
54
23
77
122
39
85
86
52
26
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.19
10 0.22
11 0.22
12 0.27
13 0.27
14 0.3
15 0.3
16 0.54
17 0.09
18 0.54
19 0.23
2 -0.57
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.13
26 -0.15
27 -0.15
28 0.05
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.19
4 -0.75
5 -0.51
50 0.15
51 0.15
52 0.15
53 0.27
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.66
60 0.15
61 0.15
62 0.15
7 -0.57
8 0.03
9 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 cation
1 8 donor
3 7 8 25 cation
4 5 9 10 11 rings
5 7 8 19 22 25 rings
6 17 19 21 22 23 24 rings
6 20 26 27 29 30 31 rings
6 28 32 33 34 35 36 rings
6 4 6 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03FBE5B600000001

> <PUBCHEM_MMFF94_ENERGY>
98.9914

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.932

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 57 18261662672059414557
100830 2 18271816782369795081
10937287 8 17614553066738176516
11479125 193 18193847161311350641
12061779 8 17343821241812102241
12422481 6 18334856083252047533
13512321 179 18201715193969203208
13782708 43 16805605841792171515
14251764 75 18194973073807610701
14400156 260 18334858343027623168
15400415 2 17686052095473700604
15448158 71 18124599940505212032
15840311 113 17559680530315726179
15950262 2 15624788730840377738
16728433 281 17181104739309456052
19302320 297 18339085895730662945
21298829 104 18202558484325932586
21987483 16 17969789781948099651
22122407 14 18337113461837847187
24204213 163 18201428148883905762
24771293 8 18200863016206382546
249057 25 18201145638260907127
3103668 31 17476652975270414574
3552219 110 17749662976022115666
3680242 22 18411133623795954563
394071 54 18410855460138730818
397830 11 18335153007558834283
4173938 77 18337965574680779045
4408954 64 17464525413524264666
5364581 5 18338247046279868187
53794403 172 18338805610095623582
57724786 102 18410292548887591886
5951187 136 18200330916918549276
6058803 2 18125984195575406918
6609424 69 18053667975648808388
6636735 143 17894638020660397467

> <PUBCHEM_SHAPE_MULTIPOLES>
696.95
19.15
6.86
2.05
34.69
10.36
-0.68
4.9
-11.27
-13.31
2.95
1.83
-0.81
-4.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1546.032

> <PUBCHEM_SHAPE_VOLUME>
373.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$