60192440
  -OEChem-05072423413D

 68 73  0     1  0  0  0  0  0999 V2000
   -5.0611    0.5452    2.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    1.2116   -1.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -5.4962   -0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1001   -0.1237   -0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443    2.5363    0.5849 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.5325    1.1831   -0.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400   -1.1648    0.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249    0.6740    0.3676 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405    0.2956    0.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    1.2385    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    2.4309    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193    1.0474    1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    1.5396   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -0.0411    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903    3.4621   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    1.3260    0.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7329    2.9319   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923    0.0782    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062    2.6449   -2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    3.8988   -2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -1.3921    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -2.0809    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027    1.3434    2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    1.0342   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -2.1201   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -1.4999    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -3.4573   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528   -3.4968   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731   -4.1537   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    0.4398    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -0.0333   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399    0.6271    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -6.1118   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443   -0.4427   -2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242    1.1258    2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    2.3330    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    3.3767    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    0.0797    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    1.8456    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    2.5824   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    0.8877   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    4.0716   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3623    1.3438    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    3.7547   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448    2.1186   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0642    2.6642   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6535    1.6989   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    3.7935   -3.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268    4.7602   -2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    2.3573    2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    0.9629    3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -1.6335   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942   -1.8947    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -0.6251    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519   -2.2518   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -3.9232   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    0.8165    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -4.0525   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391    0.5657    3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402   -6.0419    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -5.7228   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -7.1769   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579    0.4231   -2.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776   -1.1229   -2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906   -0.9781   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5356    2.1056    2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028    1.2338    3.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    0.4369    3.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 59  1  0  0  0  0
  2 24  2  0  0  0  0
  3 29  1  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8 24  1  0  0  0  0
  8 30  1  0  0  0  0
  8 57  1  0  0  0  0
  9 32  2  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 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 28  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192440

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
14
45
43
50
33
20
56
36
26
58
16
29
31
28
42
32
6
17
53
57
9
51
23
8
52
40
48
18
25
38
12
13
61
41
21
39
2
22
60
11
27
5
47
34
54
30
4
15
3
10
37
24
19
46
35
7
59
44
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.68
10 0.16
11 0.27
12 0.22
13 0.22
14 -0.16
15 -0.19
16 0.45
17 0.37
18 -0.33
19 -0.2
2 -0.57
20 -0.2
22 -0.15
23 0.28
24 0.69
25 -0.15
26 0.26
27 -0.15
28 -0.15
29 0.08
3 -0.36
30 0.06
31 -0.04
32 0.11
33 0.28
34 0.18
35 0.18
4 -0.02
42 0.1
46 0.1
47 0.1
48 0.1
49 0.1
5 -0.81
52 0.15
56 0.15
57 0.37
58 0.15
59 0.4
6 -0.51
7 0.05
8 -0.49
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 cation
1 7 cation
1 8 donor
1 9 acceptor
4 6 10 12 13 rings
5 4 9 30 31 32 rings
5 7 14 18 21 22 rings
6 21 22 25 27 28 29 rings
6 5 10 11 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
039676B800000001

> <PUBCHEM_MMFF94_ENERGY>
98.2672

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.151

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18339369539265496142
10305334 12 16951123946143004449
105312 117 18188485761967075813
11578080 2 17679876916386173101
12422481 6 17823134528225809796
13140716 1 17768254866326353075
14856354 85 17386307470055907067
14866123 147 18199198445775566331
15001296 14 18192712474064222448
15042514 8 18196940095925614955
15230672 131 18266745689204357494
15324884 4 17175205413117966357
15361156 5 18043822090078143336
15439362 3 17688020921556720005
19958102 18 18411984633132608262
20511986 3 17821720620987877256
20554085 129 18053917620333367840
20771845 165 17826792529828012084
21033648 29 18342451492260452184
21716022 299 11969084164648884520
21859007 373 18262502733044563780
22182313 1 18045801000243863581
23559900 14 18059310803094489268
3103668 31 18264477555302849119
3383291 50 18270688691755695555
3882209 13 16835976818368587278
4015057 19 16917055686062772192
4017518 198 18265892463374286830
4409770 3 18336256925447898551
44802255 64 18261396607256095548
5080951 261 17988627640712578071
5085150 59 18336533933162755493
508706 21 18271252707013545510
6669772 16 18196088846650399271
6691757 9 18342732997422317624
70251023 43 17112695350542365267
9961470 85 18268981004632990778
9981440 41 18264485096943374849

> <PUBCHEM_SHAPE_MULTIPOLES>
671.9
14.28
6.18
1.99
29.79
10.83
-0.15
-8.42
-0.67
-10.95
3.05
-0.35
-1.83
2.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1462.753

> <PUBCHEM_SHAPE_VOLUME>
370.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$