60184116
  -OEChem-04262416363D

 69 74  0     1  0  0  0  0  0999 V2000
    4.7109    1.7122    1.7209 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    4.2236   -0.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    4.3421    1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175   -3.3851   -2.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3186   -3.0266    0.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    2.6805   -0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -1.4838   -1.3362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490    1.1760    0.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    0.2367   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    1.7112   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429    0.2734   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -0.4081    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -0.5698   -2.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    1.4508    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    2.8123    0.1216 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8126   -0.7121   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -0.8354   -2.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -0.7764   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852   -0.1749    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    3.7553   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364    3.5340    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -2.1829   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -2.7376   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2486   -0.8999    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418   -2.9213    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    3.4778    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065   -2.2864    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -3.3614   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    2.6047    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    4.2965   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -4.1895    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -3.1270   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    2.5502    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    4.2420   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -4.7832    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488   -3.7207    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365    3.3689    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4803   -2.3172    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217   -4.5488    1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    1.7620   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    2.0646   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -1.3564    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    0.2277    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.0523   -2.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143   -1.5424   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596    3.2225    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -1.2374    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    0.2022   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772    0.0939   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -1.4618   -3.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    1.8590    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890    4.6273   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    3.2639   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -2.7093   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1185   -0.3486    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188   -4.0030   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400    4.8242   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    1.9648    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    4.9796   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856   -4.3777    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980   -2.4830   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    4.8790   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -5.4277    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029   -3.5379    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    3.3260   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2693   -3.0587    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8422   -1.6335    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3159   -1.8112    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -5.0108    2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 20  1  0  0  0  0
  2 57  1  0  0  0  0
  3 21  2  0  0  0  0
  4 23  2  0  0  0  0
  5 27  1  0  0  0  0
  5 38  1  0  0  0  0
  6 10  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 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 17  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
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 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 54  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 58  1  0  0  0  0
 30 34  2  0  0  0  0
 30 59  1  0  0  0  0
 31 35  1  0  0  0  0
 31 60  1  0  0  0  0
 32 36  2  0  0  0  0
 32 61  1  0  0  0  0
 33 37  2  0  0  0  0
 34 37  1  0  0  0  0
 34 62  1  0  0  0  0
 35 39  2  0  0  0  0
 35 63  1  0  0  0  0
 36 39  1  0  0  0  0
 36 64  1  0  0  0  0
 37 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 39 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60184116

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.19
10 0.3
11 -0.18
14 -0.33
15 0.48
16 0.3
17 0.3
19 -0.15
2 -0.68
20 0.28
21 0.54
22 -0.15
23 0.54
24 -0.15
25 -0.15
26 0.09
27 0.08
28 0.09
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 0.19
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.28
39 -0.15
4 -0.57
5 -0.36
51 0.27
54 0.15
55 0.15
56 0.15
57 0.4
58 0.15
59 0.15
6 -0.66
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
69 0.15
7 -0.66
8 0.03
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 cation
1 8 donor
5 8 11 14 18 19 rings
6 18 19 22 24 25 27 rings
6 26 29 30 33 34 37 rings
6 28 31 32 35 36 39 rings
6 6 9 10 11 14 15 rings
6 7 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
0396563400000001

> <PUBCHEM_MMFF94_ENERGY>
118.7966

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.15

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17620188728685309395
102385 1 18410576150343333685
10290309 65 18269259318323809240
10930396 42 17472103230524413218
1100329 8 18051415063396927213
11534866 41 17902244630664130027
11578080 2 17749931328992711197
11963148 33 18195242454536347455
12608794 3 17695927539736919801
12633046 712 18117548535902204702
12788726 201 17544493955111148790
12977781 61 17896296096241501687
140371 6 17769381513056429580
14725015 67 18268430316542031184
14910700 183 17981321510553006929
14950920 106 17469304947873890170
150020 26 18129643241491458048
15264996 154 18335146393177270622
15324884 4 16841078122185330910
15775530 1 18408602535608760141
15815584 197 18049748478414770495
16728300 4 18117532164030061344
19301679 30 18336549412873763185
19611394 137 18125718981676993226
20028762 73 17625544871052962639
21703447 108 18410014333976013063
22223350 30 18264780848507610069
22311459 1 18050572035100838553
22889206 1 18336828718080697146
22956985 138 18335137583776898626
23559900 14 18336537214602289085
4394409 98 16963227181242200564
45266715 3 18046049726486046915
6004065 56 17838880556912009509
613672 6 18127127473009307903
6679774 75 17904188575484164960
79837 15 17259061221323222931
86090 222 17982754144012562372

> <PUBCHEM_SHAPE_MULTIPOLES>
756.91
11.92
8.6
1.66
14.42
0.8
0.65
-10.35
-5.02
-9.5
-2.17
-1.42
-0.97
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1673.762

> <PUBCHEM_SHAPE_VOLUME>
407.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$