60835
  -OEChem-04262401113D

 40 42  0     1  0  0  0  0  0999 V2000
   -1.5366   -1.8702    1.6645 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    0.3493   -0.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900    1.9586   -0.4704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748    0.2805   -0.0442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3929    1.1277   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658    1.1498    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -1.1784    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    0.9109   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925    0.1853   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379    0.8106    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -2.0393   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    2.2338    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -1.1470   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    2.1430    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    2.8488    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366    0.0852    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.3338   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -3.3816    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9228    1.9570    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -1.8527   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -1.2377   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    0.7048    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    0.7537   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    2.1536   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    1.5650    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    0.1304    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -1.7812   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772    1.5885   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    2.8093   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -1.6575   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    2.6439    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    3.8796    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    0.5458    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -4.1868   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -4.2318    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6693    2.5799   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7645    2.3759    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3370    0.9480    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328   -2.8826   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5383   -1.7877    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 20  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60835

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
103
88
92
66
81
112
21
61
55
26
98
107
72
84
53
47
79
29
56
19
40
33
82
106
105
108
52
91
50
17
109
23
87
65
15
74
39
104
89
76
97
12
58
54
49
51
113
31
32
48
42
18
85
95
28
14
37
90
38
34
102
27
11
70
111
64
13
101
86
3
71
36
75
16
10
59
69
30
45
100
43
93
7
77
2
63
96
68
5
8
35
60
94
80
73
83
6
41
9
46
62
67
22
20
110
57
44
99
24
4
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.11
19 0.27
2 -0.36
20 -0.15
21 -0.15
27 0.15
28 0.36
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
39 0.15
4 0.46
40 0.15
6 0.27
7 -0.14
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
5 1 7 11 17 18 rings
6 8 9 10 12 14 15 rings
6 9 10 13 16 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0000EDA300000001

> <PUBCHEM_MMFF94_ENERGY>
52.1598

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17904485456350141250
10616163 171 18194965368767520444
10906281 52 18129678395614321348
11405975 8 18409442626768657928
11578080 2 16986853860856269579
12422481 6 18048350914175460635
12500047 106 18409446998649661181
12633257 1 18263065691782241120
12930653 34 18052532463463114856
13004483 165 17910383215305562151
13135754 10 17096670844882582235
13140716 1 18411411847930945032
133893 2 15721929573241071261
13583140 156 17630318868725572480
14022347 108 18265905648891749310
14115302 16 18188220814277311892
14178342 30 18191858131627699680
14223421 5 18195528327295110378
14466204 15 18051130285574658953
15422964 175 17612319953705340587
19141452 34 18408882932089106524
19591789 44 17977382733278790797
19930381 70 17908142075326249447
20197701 30 18409165477256342385
20286276 3 18265619964493693004
20832881 197 18123470475432622117
21033648 29 18261938657867811237
21065198 57 18339641251707196320
21524375 3 18335705979991463901
221490 88 18338801247015654774
23558518 356 18044374057109105353
23559900 14 18342734131225384512
3178227 256 18264221223032839153
335352 9 18340767053225164148
34934 24 18410851036850105518
38695281 34 18127407853132549061
495365 180 17774707719496235160
5104073 3 18337941407395293672
5309563 4 17400364941097899211
59554788 248 17345483758889899870
59755656 215 17971191422891725341
6138700 20 18050290262758931063
69090 78 18411133615527688999
7399639 24 17621591048445531601
81228 2 17897160449998954935
8809292 202 18408322172917100692
9709674 26 18339640160737959079
9981440 41 17268312400754165769

> <PUBCHEM_SHAPE_MULTIPOLES>
425.17
9.49
3.86
1.03
3.34
1.45
0.23
-3.67
0.33
2.72
0.62
0.27
0.43
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
900.907

> <PUBCHEM_SHAPE_VOLUME>
239.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$