60193763
  -OEChem-04252413033D

 77 82  0     1  0  0  0  0  0999 V2000
   -7.6652   -0.3118    1.8263 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228   -1.6326    0.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668   -0.0649   -1.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -2.3007    1.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    6.6075    0.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -0.8695   -0.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    2.8291   -0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -1.8171   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -2.0095   -0.6646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -0.1322   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -1.1099   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    1.2684   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270   -0.1823   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -0.5714    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    0.4725   -0.3783 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6859    1.4887   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -1.5048   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -1.8674    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    2.5465   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581   -3.2337    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -1.8481    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    3.4992    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    0.5598   -1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -4.0599   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367   -3.9900    1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -5.3167   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605   -4.8830    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    2.9983    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    3.4615   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    4.8674    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -2.0527    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724    4.3634    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    5.2837    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869   -1.6231   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    6.9716    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163   -1.1475    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982   -1.7189   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1567   -0.7676    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4386   -1.3393   -1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9679   -0.8634   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -2.1459   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -0.9427   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    0.0107   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    0.6127   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.2149    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -0.6788    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850    0.6239    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -2.3374   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -1.4218   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   -2.0553    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -2.7273    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728   -3.2112    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    1.5922   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    0.0639   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   -3.5116   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -4.3160   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229   -4.6224    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -3.3517    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -6.1060   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -5.7001   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922   -4.3135    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1440   -5.7329    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    2.3027    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107    3.9049   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997    2.7406    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180    4.2352    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    5.5877    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    4.6320    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -0.0044   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -2.2947   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    8.0585    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    6.5312    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    6.7410   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   -1.0248    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984   -2.0879   -2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0703   -1.4140   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0115   -0.5679   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 21  2  0  0  0  0
  3 23  1  0  0  0  0
  3 69  1  0  0  0  0
  4 31  2  0  0  0  0
  5 33  1  0  0  0  0
  5 35  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 31  1  0  0  0  0
  9 31  1  0  0  0  0
  9 34  1  0  0  0  0
  9 70  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 22  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 52  1  0  0  0  0
 22 30  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 27  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 32  2  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 33  2  0  0  0  0
 30 67  1  0  0  0  0
 32 33  1  0  0  0  0
 32 68  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 38  1  0  0  0  0
 36 74  1  0  0  0  0
 37 39  2  0  0  0  0
 37 75  1  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
 39 76  1  0  0  0  0
 40 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193763

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
97
27
106
122
110
111
83
50
112
92
84
37
100
79
54
63
107
29
119
74
95
89
60
123
118
75
64
55
96
98
132
7
44
71
99
51
45
114
69
22
47
36
33
104
81
6
65
115
78
90
76
127
125
56
52
113
120
28
23
12
121
68
66
15
34
135
58
40
130
21
102
24
20
80
82
11
137
134
70
42
46
87
17
57
124
103
85
94
25
32
14
49
13
129
48
10
41
116
108
133
59
62
86
72
30
101
73
39
67
61
43
18
128
131
91
93
117
53
8
109
3
4
77
35
16
105
126
38
9
5
136
88
19
26
1
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.19
10 0.18
11 0.3
12 -0.18
15 0.48
16 -0.33
17 0.3
18 0.3
2 -0.57
20 0.06
21 0.57
22 -0.15
23 0.28
28 -0.15
29 0.26
3 -0.68
30 -0.15
31 0.69
32 -0.15
33 0.08
34 0.12
35 0.28
36 -0.15
37 -0.15
38 0.19
39 -0.15
4 -0.57
40 -0.15
5 -0.36
6 -0.66
63 0.15
67 0.15
68 0.15
69 0.4
7 0.05
70 0.37
74 0.15
75 0.15
76 0.15
77 0.15
8 -0.66
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 cation
1 9 donor
5 20 24 25 26 27 rings
5 7 12 16 19 22 rings
6 19 22 28 30 32 33 rings
6 34 36 37 38 39 40 rings
6 6 10 11 12 15 16 rings
6 8 10 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03967BE300000002

> <PUBCHEM_MMFF94_ENERGY>
118.1092

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.15

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18338237192891830000
11720765 8 18411408536442640129
12128747 34 18115026437223230879
12677640 9 17906165157829941912
13540713 5 17972610883950185206
13757389 114 17474674949440870558
13782708 43 17894906309650620367
13785724 45 18270124500266523382
13835254 42 18339635621374037914
14068700 686 17541666453544481875
14415360 78 17617080847532977388
15183329 4 18272934938635180719
15264996 151 18408889542745915009
15274700 232 17258502141283834023
15351339 4 18114733846480489179
15400415 2 17545599419759399345
15484559 13 18126572460355169212
15629462 23 17909246015528856335
18365409 1 17618499883283932805
19246450 95 17691102156854203384
19301679 30 18266734684712324114
19302320 297 18270138846580301481
19311894 1 17760642573158241274
21033648 29 17241311582848432775
21133410 58 18337657660318826775
21344244 78 18264750118021895434
22033318 11 18129401327848699787
22223350 30 17982720880034258904
3534868 343 18335712598446656734
3882209 13 18263063445519828194
4058900 60 17759529154495497828
4144715 1 18115314505191389467
58902169 19 17845934152111635079
6086070 43 18265621051268592971

> <PUBCHEM_SHAPE_MULTIPOLES>
772.51
15.8
9.45
1.41
34.37
15.21
0.1
-19.42
1.26
-8.79
-3.13
0.55
-0.97
-2.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1683.132

> <PUBCHEM_SHAPE_VOLUME>
424.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$