1960382
  -OEChem-04262415463D

 58 61  0     0  0  0  0  0  0999 V2000
    4.4452   -1.5014    3.3518 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -2.9042   -0.6532 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0465    2.6220   -1.0811 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030    2.4411    0.5275 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831    1.1922    0.5224 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647   -1.6156   -1.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3746   -0.5529   -0.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3361    1.7303   -0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -0.8175    0.7492 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -0.8883    1.4917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135    1.4894    0.7386 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459   -0.4214    0.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -2.0938    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    0.4216    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.8986    1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    0.1581    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -0.7830    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    0.3211    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    0.3930    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -0.9204    1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -1.8431   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290   -0.6986   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447   -1.8050   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5631   -0.6860   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351    2.6087    1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444    1.4753    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3621    0.5004   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904   -0.3626   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    3.6434    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    0.6516   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7830    0.6594   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218   -1.3376   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    0.6926   -2.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152    1.7080   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539   -1.2967   -2.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.2815   -3.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -2.8187    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -2.5087    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    0.8334    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    1.1724    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -1.5650    2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -2.8587    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557   -0.1644   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    1.0808    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    1.1285    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -2.6427   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220    3.0917    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    2.3082    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766    2.3677    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764   -0.0541    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    3.2347   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651    4.0077   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    4.5024    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -2.1558   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611    1.4736   -2.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391   -2.0589   -3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -0.2509   -4.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3313   -0.4871   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 34  1  0  0  0  0
  6 24  2  0  0  0  0
  7 31  1  0  0  0  0
  7 58  1  0  0  0  0
  8 31  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 20  1  0  0  0  0
 12 28  1  0  0  0  0
 12 50  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 54  1  0  0  0  0
 33 36  1  0  0  0  0
 33 55  1  0  0  0  0
 35 36  2  0  0  0  0
 35 56  1  0  0  0  0
 36 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1960382

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.38
10 -0.66
11 -0.57
12 -0.55
13 0.37
14 0.37
15 0.3
16 0.3
17 0.1
18 -0.15
19 0.1
2 -0.19
20 0.5
21 0.19
22 0.09
23 -0.15
24 0.47
25 0.37
26 -0.05
27 0.03
28 0.12
3 -0.34
30 -0.14
31 0.71
32 -0.15
33 -0.15
34 1.16
35 -0.15
36 -0.15
4 -0.34
45 0.15
46 0.15
49 0.15
5 -0.34
50 0.37
54 0.15
55 0.15
56 0.15
57 0.15
58 0.5
6 -0.57
7 -0.65
8 -0.57
9 -0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 11 cation
1 12 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
3 7 8 31 anion
6 11 19 22 24 26 27 rings
6 17 18 19 21 22 23 rings
6 28 30 32 33 35 36 rings
6 9 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
001DE9BE00000001

> <PUBCHEM_MMFF94_ENERGY>
132.3806

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.984

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14129061430358019622
10554248 39 18116975733457635239
10670039 82 18270967834564274073
11479125 193 16082235062728996612
117089 54 13612868149406452476
12422481 6 14490477534275514478
13617811 41 18343019978241198357
13782708 43 15123503688619066269
14415361 349 16987977481026944181
14840074 17 17894640235813813957
15001296 14 18335420218062976441
15082195 135 17775290491172270064
15131766 46 17095814333508186790
15183329 4 18130793347343129389
15328829 1 18186525406007248671
15352257 5 16415477147425044421
15575132 122 18334856061735259709
1577012 14 18334569149356085539
15840311 113 17967808337181461850
16096371 109 16443064993941653896
19319366 153 17676198066185756818
1979834 28 15502377825050984262
21792934 111 11097846398835213687
21792964 463 17751370482524293221
22061861 79 15913327974610596122
22122407 14 16733275560180224901
23559900 14 17489867176004667355
249057 25 18115865205079833665
25269216 80 18200308969715249015
27425 322 18335140938394718478
312425 54 10881399872247911324
3472631 163 18336549404204778390
34797466 226 17418084438525363384
3918712 181 18413102840774453597
397830 11 14707506801175809961
4093350 32 17240475880158180354
4258327 124 17240777206911621575
46194498 28 17489583506821868992
5372103 7 17630319969414126744
5951187 136 18336270150079834596
59682541 52 16559032688235092558
59755656 215 17703788081665585759
6608658 132 18335707100693682717
9831232 110 16917062287195183103
9962374 69 12175614075885589112

> <PUBCHEM_SHAPE_MULTIPOLES>
678.09
23.01
2.78
2.4
14.76
1.32
0.33
11.25
8.02
-0.1
-0.79
-5
-0.77
-3.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1468.29

> <PUBCHEM_SHAPE_VOLUME>
375.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$