60190408
  -OEChem-05132407513D

 70 75  0     1  0  0  0  0  0999 V2000
    2.2807    2.7648   -2.1098 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5151    2.1864    2.7180 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    3.4178   -2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    2.6896   -2.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851   -4.7010   -0.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    0.7605   -1.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380   -4.3443    1.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    3.4352    2.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    1.2064   -1.6588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -1.1208   -1.5134 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985   -3.5227    0.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553   -0.7722   -0.4501 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -0.4777   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    0.8760   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206    0.0530   -2.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -0.7025   -2.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -1.7078   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -2.5426   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -2.4221   -0.8069 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9061   -2.1719   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535   -3.3231    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -3.5883   -1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107   -0.2883   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -1.7576   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    3.5467   -0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   -4.0732    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901   -2.4994    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -3.6405    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    3.1776    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    4.5331   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396   -0.0162    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    3.7948    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    5.1502    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    4.7812    1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8273   -0.6656    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    1.3772    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -5.5042    2.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6976    0.0784    2.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7924    2.1213    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6802    1.4719    1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722    2.4202    2.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    1.5958   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    0.8301    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -0.5809   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    0.4028   -3.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    0.2017   -3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -1.5020   -3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232   -2.4110    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -4.2783    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -3.8666   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -3.3418   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -0.8664   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -4.9488    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264   -2.1709    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138   -1.7768   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -5.4288   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    2.4027    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    4.8379   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    5.9176    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    5.2653    2.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508   -1.7508    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387    1.9378   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -5.9407    3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008   -6.2635    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -5.2489    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3887   -0.4266    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757    3.2064    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    2.2604    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721    2.7393    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    1.4664    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2 40  1  0  0  0  0
  5 22  1  0  0  0  0
  5 56  1  0  0  0  0
  6 23  2  0  0  0  0
  7 28  1  0  0  0  0
  7 37  1  0  0  0  0
  8 32  1  0  0  0  0
  8 41  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 49  1  0  0  0  0
 12 23  1  0  0  0  0
 12 31  1  0  0  0  0
 12 55  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 27  2  0  0  0  0
 24 52  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 29 32  2  0  0  0  0
 29 57  1  0  0  0  0
 30 33  1  0  0  0  0
 30 58  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 35 38  1  0  0  0  0
 35 61  1  0  0  0  0
 36 39  2  0  0  0  0
 36 62  1  0  0  0  0
 37 63  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 38 40  2  0  0  0  0
 38 66  1  0  0  0  0
 39 40  1  0  0  0  0
 39 67  1  0  0  0  0
 41 68  1  0  0  0  0
 41 69  1  0  0  0  0
 41 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60190408

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
54
1 1.45
10 -0.66
11 0.03
12 -0.55
13 0.16
14 0.31
15 0.31
16 0.3
17 -0.16
18 -0.33
19 0.48
2 -0.19
21 -0.15
22 0.28
23 0.69
24 -0.15
25 -0.01
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.65
30 -0.15
31 0.12
32 0.08
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.28
38 -0.15
39 -0.15
4 -0.65
40 0.19
41 0.28
49 0.27
5 -0.68
52 0.15
53 0.15
54 0.15
55 0.37
56 0.4
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.15
61 0.15
62 0.15
66 0.15
67 0.15
7 -0.36
8 -0.36
9 -0.75

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 11 cation
1 11 donor
1 12 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 9 13 14 15 rings
5 11 17 18 20 21 rings
6 10 13 16 17 18 19 rings
6 20 21 24 26 27 28 rings
6 25 29 30 32 33 34 rings
6 31 35 36 38 39 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
03966EC800000001

> <PUBCHEM_MMFF94_ENERGY>
116.2685

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.402

> <PUBCHEM_SHAPE_FINGERPRINT>
11028528 32 18123747818661207215
11070050 100 18264219173726731685
11331351 85 18051978008781159486
13383668 362 18187370965088529699
14739800 52 18129099099130993543
14955137 171 18192724349296167343
15347590 135 17823129022458409474
15475509 84 18048879589482646332
16096371 109 18262797492723814401
16989378 47 10809334529777927281
21591340 35 18341060721345437568
21796203 349 18117292362673104343
3552219 110 18045512915666100814
376196 1 17700710702568383413
4112364 45 18201165360930085001
44802255 64 13180726089013574970
4616759 239 16888044822830139282
508180 173 18125754316002990230
6703917 75 17465976016683491404
79837 15 17614833450445320050

> <PUBCHEM_SHAPE_MULTIPOLES>
785.2
13.16
8.79
3.02
25.78
0.11
-0.25
-4.13
13.16
-13.93
4.85
-0.78
-1.15
-4.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1709.566

> <PUBCHEM_SHAPE_VOLUME>
434.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$