62787393
  -OEChem-05102418523D

 38 39  0     1  0  0  0  0  0999 V2000
    5.6537    0.6997   -0.7768 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399    1.9798    0.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005    0.7497   -0.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -2.5325    0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -0.7873    0.3708 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    1.0024   -0.1758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    3.0093   -0.5169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -1.6121    0.6991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3303   -0.9860    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -1.9671    2.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466    0.2171    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130   -1.6029   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454    0.8034    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282    0.1865   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -1.0167   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -1.3320    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -0.3537   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149   -0.7111   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821    2.5440    1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    1.6543   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410    0.0553   -1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -2.5598    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402   -1.0732    2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806   -2.5907    2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -2.5210    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    0.2241    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    0.6588    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -2.5401   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678   -1.5518   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501   -1.6973   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    3.4734    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067    2.8158    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952    1.8941    2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0858   -0.0062   -2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9746   -0.9267   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5424    0.6439   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    3.6099   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    3.4739   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62787393

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
11 -0.15
12 -0.15
13 0.08
14 0.08
15 -0.15
16 0.72
17 0.14
18 -0.11
19 0.28
2 -0.36
20 0.46
21 0.28
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
37 0.4
38 0.4
4 -0.57
5 -0.73
6 -0.57
7 -0.88
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 donor
3 6 7 20 cation
5 1 6 17 18 20 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03BE0F4100000001

> <PUBCHEM_MMFF94_ENERGY>
59.5669

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18336266842242691156
10871710 139 18340772520909091729
10928967 22 10087379802271525484
12633257 1 17822001035112180642
12788726 201 17846778473572219513
13583140 156 12613038369799544798
14528608 73 18409725192413808918
14848178 96 18261678172743792508
14931854 50 18343304773122777084
15064981 194 18265070187226093957
15183329 4 18336833005496470382
16994733 274 16806145689706910029
17959699 21 18334566915693380589
1813 80 17541079979723027418
193927 3 12751241449223702175
20300324 65 18060420209588105425
20693207 138 15769476708323211447
20871999 31 17632857508188453779
21033648 29 16877655777718202972
212916 134 14707203289043714873
21315763 76 18334570248656859788
21864079 5 18267315230776790664
22079108 93 18041013821100305875
22182937 141 18188506777362939122
23366157 5 17768254505702490447
23402655 69 18413393124923922942
23557571 272 17059759053710514562
23559900 14 18057877125013817232
2838139 119 18335133172392006693
312425 83 17630910243147098852
3472631 163 18271251504322397613
351380 3 10592043557392064012
4028521 119 18334293179915265422
469060 322 16226907686368385891
474 4 18260830393085311298
59027123 10 18202292394233416190
6328613 192 18116162250452929684
633830 44 18192161394931422179
9981440 41 18191582163268522730

> <PUBCHEM_SHAPE_MULTIPOLES>
403.47
12.28
2.63
1.56
5.03
1
0.46
5.65
-6.8
1.21
0.96
-1.96
0.09
-1.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.324

> <PUBCHEM_SHAPE_VOLUME>
233.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$