60185241
  -OEChem-05082400273D

 69 74  0     1  0  0  0  0  0999 V2000
    3.1814    1.5986   -1.7530 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9953    2.9965   -2.2476 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    2.6393   -2.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    0.3512   -2.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -2.4497    3.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    2.5803    0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211   -6.4950   -1.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428    1.2635   -0.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    0.3949    1.3701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -3.2514    0.8665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    0.9624    0.9582 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532    0.0064    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    0.3580    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    0.6490   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730    0.7750    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895   -1.5003    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   -1.8954    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -1.0335    1.6370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8269   -2.6303   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -3.7253    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -1.2915    3.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    1.4078    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -2.8630   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    2.3047   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -5.0333   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -4.1666   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -5.2347   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    3.5604   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708    1.6049   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854    1.4819    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398    4.1161    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5290    2.1607    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137    3.4164    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    2.5620   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2587    0.9134    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3384    4.0107    1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -7.5470   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456    3.0733   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2753    1.4247   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187    2.5046   -1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    0.9069    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -0.4512    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779   -0.0460   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    1.4032   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.5105    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388    1.8563    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844   -1.2775    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -3.8213    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -0.4582    3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -1.4365    3.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -2.0494   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -5.8199    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -4.3375   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    0.1600    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632   -2.5924    4.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    4.1161   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    0.6247   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    5.0955    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4401    1.6064    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    3.0283   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4717    0.0715    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0534    4.6034    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736    4.6576    2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857    3.2320    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -8.4780   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -7.4224   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650   -7.6613    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458    3.9107   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2667    0.9826   -0.5998 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  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 40  1  0  0  0  0
  5 21  1  0  0  0  0
  5 55  1  0  0  0  0
  6 22  2  0  0  0  0
  7 27  1  0  0  0  0
  7 37  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 48  1  0  0  0  0
 11 22  1  0  0  0  0
 11 30  1  0  0  0  0
 11 54  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 26  2  0  0  0  0
 23 51  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 28 31  1  0  0  0  0
 28 56  1  0  0  0  0
 29 32  2  0  0  0  0
 29 57  1  0  0  0  0
 30 34  2  0  0  0  0
 30 35  1  0  0  0  0
 31 33  2  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 33 36  1  0  0  0  0
 34 38  1  0  0  0  0
 34 60  1  0  0  0  0
 35 39  2  0  0  0  0
 35 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 38 40  2  0  0  0  0
 38 68  1  0  0  0  0
 39 40  1  0  0  0  0
 39 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60185241

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 1.45
10 0.03
11 -0.55
12 0.16
13 0.31
14 0.31
15 0.3
16 -0.16
17 -0.33
18 0.48
2 -0.19
20 -0.15
21 0.28
22 0.69
23 -0.15
24 -0.01
25 -0.15
26 -0.15
27 0.08
28 -0.15
29 -0.15
3 -0.65
30 0.12
31 -0.15
32 -0.15
33 -0.14
34 -0.15
35 -0.15
36 0.14
37 0.28
38 -0.15
39 -0.15
4 -0.65
40 0.19
48 0.27
5 -0.68
51 0.15
52 0.15
53 0.15
54 0.37
55 0.4
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.15
61 0.15
68 0.15
69 0.15
7 -0.36
8 -0.75
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 cation
1 10 donor
1 11 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
4 8 12 13 14 rings
5 10 16 17 19 20 rings
6 19 20 23 25 26 27 rings
6 24 28 29 31 32 33 rings
6 30 34 35 38 39 40 rings
6 9 12 15 16 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>
03965A9900000001

> <PUBCHEM_MMFF94_ENERGY>
104.9746

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.326

> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 17825412896623533827
10290309 65 18197800962485661912
10319688 77 17042608089719817010
10653451 467 18189049790510721374
10673678 19 18411415098793679739
10675989 125 18269280075383279384
11331351 85 16827858590852992606
11443803 9 18189036750805440057
11720765 8 17906730298195695727
12422481 6 17749112222799862228
13692114 37 18335136535404199173
14415360 78 17987525994729111081
15082195 135 18267024942986176035
15439362 3 18338515219136051765
15950262 2 15362256118830829502
16114785 44 18126277781900021038
16988056 13 18046628893374998623
19246450 95 18263352742175498752
19304144 158 18259977177053989437
19319366 153 18272927202617897797
20554085 129 18271511070512793240
20587220 17 18193541291316349701
20775438 99 18335976468648216007
21304303 282 18197770214303548446
21859007 373 18333733541814912628
23569943 247 13753627551017819044
24771293 8 17908422455466108010
25019877 29 18335984263633628445
25025965 108 16192880838378680070
4015057 19 17831886563221041723
4017518 198 18411146827406670502
4366758 6 18412537734842583600
4403749 210 18266456705843890496
45266715 3 18272376347799024588
46194498 28 18044655300885537205
5080951 261 17487622059403031830
508180 173 17249780849748993985
6004065 56 18122624955671315526
6058803 2 17557433085214349321
6371380 46 18341908377066468100
6669772 16 18342458144715666405
6695519 79 18198087917519305275
9981440 41 18337117864068426067

> <PUBCHEM_SHAPE_MULTIPOLES>
770.49
16.25
9.35
2.27
9.38
21.16
0.73
-33.89
-2.95
-6.44
-3.65
1.07
-0.21
5.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1679.276

> <PUBCHEM_SHAPE_VOLUME>
426.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$