60193654
  -OEChem-04262409463D

 73 78  0     1  0  0  0  0  0999 V2000
   -6.9858    0.0657    0.4213 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    4.1263    1.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    4.2002   -1.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9581   -2.5766    0.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    2.1462   -0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -1.8089    0.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    1.1184   -0.3315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -0.3945   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    0.8757   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -0.1086   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -1.5805   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -0.7079    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    2.4371   -0.4175 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4610    1.1710   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -1.9722   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840   -1.8893    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.9668    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    2.6361    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    3.0452    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -0.1714   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301    2.6000   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454    3.6998    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    3.0154   -1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538    3.0949    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -2.7454    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995   -2.3382    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161    2.2505   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -0.6810   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957   -2.8615    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836   -2.3538    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054   -2.0440    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643   -1.3043    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743   -3.0408   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358   -0.9417   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -2.6785   -1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264   -1.6287   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552   -1.6878    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    0.9322   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391    0.7439   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -2.4648   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -1.3581   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    0.1780    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -0.9430    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    3.1850    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -3.0086   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -1.3562   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122   -1.8413    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -2.8420    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    1.7216    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    3.3145   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440    1.6327   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    3.6357    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6992    4.7362    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    2.3200   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    3.2655   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    2.2866    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    3.8073    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627   -2.7548    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -3.7800    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539   -2.9977    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    2.1302    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    3.1794   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    2.2834   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831   -0.0017   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280   -3.9192    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223    4.5514   -2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -0.7600    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -3.8603   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500   -3.2133   -2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5384   -1.3463   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715   -2.2795    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946   -0.9129    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524   -1.2676   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  1  0  0  0  0
  3 66  1  0  0  0  0
  4 31  1  0  0  0  0
  4 37  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  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 38  1  0  0  0  0
  9 39  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 40  1  0  0  0  0
 11 41  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 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 49  1  0  0  0  0
 20 28  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 30  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 29  2  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 31  2  0  0  0  0
 28 64  1  0  0  0  0
 29 31  1  0  0  0  0
 29 65  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 67  1  0  0  0  0
 33 35  2  0  0  0  0
 33 68  1  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 35 69  1  0  0  0  0
 36 70  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193654

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 -0.18
13 0.48
14 -0.33
15 0.27
16 0.27
18 0.05
19 0.58
2 -0.57
20 -0.15
23 0.28
25 0.41
26 -0.15
27 0.26
28 -0.15
29 -0.15
3 -0.68
30 -0.14
31 0.08
32 -0.15
33 -0.15
34 0.19
35 -0.15
36 -0.15
37 0.28
4 -0.36
5 -0.66
6 -0.81
60 0.15
64 0.15
65 0.15
66 0.4
67 0.15
68 0.15
69 0.15
7 0.05
70 0.15
8 0.18
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 cation
1 7 cation
4 18 21 22 24 rings
5 7 10 14 17 20 rings
6 17 20 26 28 29 31 rings
6 30 32 33 34 35 36 rings
6 5 8 9 10 13 14 rings
6 6 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
03967B7600000006

> <PUBCHEM_MMFF94_ENERGY>
108.1369

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.075

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18118686766655093228
10815517 723 18337958874842480945
1100329 8 18265618693041351632
11135609 99 18341048523828078420
11136131 41 17978499059983755552
11578080 2 17845916491100781288
11607047 403 17340946160333225257
11720765 8 18268140036650099225
12107698 1 18410855460555975494
12645989 146 18270959159026391895
12788726 201 18341062898698171083
13140716 1 18409452454207829272
140371 6 18044102478148741736
14068700 675 18413668023809733827
14117953 113 18342460331266243646
14279260 333 18339633426377425967
15082195 135 17968949711924310508
15131766 46 15982259804106161466
15183329 4 18334006207718941779
15276724 80 18411981377241384077
15297060 5 17915458299397074713
15406563 228 18187645782840266245
15420108 30 17833270822722204009
15927050 60 17834680396597708186
16087824 20 18265333916026061333
19319366 153 17690565603252577877
20642791 13 18410858716315233210
21133410 90 17203599376948984025
21236236 1 18339361864369324299
23559900 14 18116713108749150730
3459 83 18408603699544519947
3493558 16 18115876368063839085
4015057 19 18193835075500453203
46939830 39 17458067087995178831
5080951 261 18122316044775742934
5104073 3 18339349779117311554
6376802 137 17988926647993984177

> <PUBCHEM_SHAPE_MULTIPOLES>
721.62
16
5.51
1.31
3.36
4.74
-0.16
-15.07
-1.58
-2.23
-0.01
-1
0.43
-2.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1572.295

> <PUBCHEM_SHAPE_VOLUME>
397.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$