60190217
  -OEChem-05132418523D

 61 64  0     1  0  0  0  0  0999 V2000
   -5.3901    0.0344    1.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    1.7487   -1.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -5.1058   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075    2.5774    0.1592 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.2289    1.9171   -0.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725   -1.1879    0.0662 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170    0.0910    0.6511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.7188   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    2.6658   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    0.3209   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    2.2091    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    1.8107   -1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    1.2304    0.1683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6113    0.1510   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    1.7055    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    2.5283   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -0.9873   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145   -1.9051   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    1.0252    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892    3.6366   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -1.5005   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    1.5795   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -3.2905   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -2.8829   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450    0.9654    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -3.7640   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -1.1903    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661   -0.1452    1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -5.9565   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    3.6974   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    2.4296   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    1.9203    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    3.3074    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    2.3359   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    0.8192   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    1.1448   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    2.2139    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    0.6353    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    2.5132   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    3.5817   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -1.5942    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331    1.9226    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    0.7091    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    4.6197   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692    3.5207   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713    3.6700    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -0.8402   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691   -3.9232    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365   -3.2630   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    0.4270    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    1.8065    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8512   -0.0966    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -1.0477   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385   -1.7334    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114   -1.8299   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136    0.7988    2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917   -0.7819    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877   -0.6233    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -6.9874   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -5.8732   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177   -5.7881    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 52  1  0  0  0  0
  2 22  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 41  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  2  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60190217

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.68
10 -0.18
13 0.45
14 -0.33
15 0.3
16 0.3
18 -0.15
19 0.28
2 -0.57
20 0.27
21 -0.15
22 0.57
23 -0.15
24 -0.15
25 0.33
26 0.08
27 0.27
28 0.27
29 0.28
3 -0.36
4 -0.81
41 0.27
47 0.15
48 0.15
49 0.15
5 -0.66
52 0.4
6 0.03
7 -0.81
8 0.18
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 cation
1 6 donor
1 7 cation
5 6 10 14 17 18 rings
6 17 18 21 23 24 26 rings
6 4 8 9 10 13 14 rings
6 5 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03966E0900000001

> <PUBCHEM_MMFF94_ENERGY>
88.321

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.068

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17330561354634513838
10675989 125 16106138712227077471
1100329 8 17619076466207589995
11014199 57 17976533142226143082
11112241 14 17273667963210919808
11578080 2 16228286250526421119
11720765 8 15974931691829443047
12422481 6 18189058598797919296
12553582 1 17185882134062000718
12633257 1 18271811262999092784
12788726 201 17401223655188727951
12839892 36 18408889516606547025
13140716 1 18265619973125708771
13402501 40 18197782090552870326
13631057 29 17761777673629395908
13726171 33 17910141297320623180
138480 1 17474389067358046943
14028597 1 17631741444078707233
14790565 3 18411706456395628192
14866123 147 18339918307194532842
15042514 8 18193838369328386139
15064986 96 18120649132953877577
15230672 131 18337954481861609830
15403338 16 16663718143582199258
15439362 3 17544745734157201437
15927050 60 18198616632477858895
16110190 28 18336258025323737600
16728300 4 17678437693930178474
1813 80 17095245791913936988
19591789 44 18411422786800976853
19930381 70 17690277114910347898
20775530 9 17689146134368755446
21033648 29 18271508828598016992
21421861 104 16176223782319872675
22033318 11 17113296736422331307
22956985 138 18119260471644460651
229767 44 18265035978302503650
23559900 14 17830184501951197743
3298306 158 18269553836519598700
3383291 50 18411973672239379898
508706 21 18342745160722682046
5171179 24 17112402317523752853
5265222 85 18410586089182233732
532947 4 18124030122614221893
5385378 56 18125163723804238353
58807428 26 18412834572716182899
7226269 152 17918270922755151072
79837 15 18411984701725913019
9953998 17 18269813421287608136
9981440 41 18410008793615745403

> <PUBCHEM_SHAPE_MULTIPOLES>
559.27
9.26
6.25
1.23
9.06
11.17
-0.12
-5.58
-4.88
-3.23
1.2
0.49
-0.68
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1193.675

> <PUBCHEM_SHAPE_VOLUME>
310.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$