5385589
  -OEChem-04192410583D

 50 49  0     0  0  0  0  0  0999 V2000
   -9.7837   -1.2489   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6268   -1.0573    1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651    0.3952    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931    0.8359   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0613    0.0924   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    1.1515   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150   -0.3151    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    1.5730   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5057   -0.6020   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.9421   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6661   -0.9773    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1506   -1.5662    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4624   -2.6796   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817   -0.1632   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    1.3609   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0428    0.9292    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923   -4.0508   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694    1.7268    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8494    1.5098    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613    1.1436    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    1.1816    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672   -0.4970    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861    0.0455   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    1.7227   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747   -0.7103   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3551    0.9790   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    0.2692    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    1.9500    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955    0.4836    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268   -1.2038    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    0.7674   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    2.4453   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3370   -1.4293   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7973    0.2874   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    2.7371    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -1.7066    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8286   -1.6551    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647   -2.5325   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   -2.6367   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560   -0.0662   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3073   -0.0367   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    0.5723   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873    1.2466    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1173   -4.1342    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936   -4.2407    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6151   -4.8322   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683    2.5183    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    2.2902    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216    0.3506   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5375   -1.5042    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 50  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  2  0  0  0  0
 10 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5385589

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
89
18
19
17
20
49
59
41
46
21
71
13
69
93
110
14
42
11
68
91
115
23
6
63
76
73
53
58
36
114
24
61
34
99
32
28
101
109
2
3
51
15
22
95
107
70
105
54
79
40
113
78
45
98
81
85
9
43
108
10
8
5
57
29
83
31
65
12
48
88
33
44
4
37
74
97
55
38
87
103
67
7
16
66
27
72
56
96
80
112
64
50
47
75
30
94
35
106
26
60
82
111
77
100
92
90
84
104
25
52
39
102
86
62

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 -0.29
11 0.66
14 0.14
15 -0.15
16 -0.29
18 -0.15
19 -0.15
2 -0.57
20 -0.15
35 0.15
42 0.15
43 0.15
47 0.15
48 0.15
49 0.15
50 0.5
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
3 1 2 11 anion
4 12 13 14 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00522D7500000001

> <PUBCHEM_MMFF94_ENERGY>
7.9913

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18410009914243616894
11135609 127 11169920498679873150
11315181 36 7925638813517565757
11408170 108 18410014343410128763
11638347 137 18343866636638674561
125118 31 11023821799821961090
12661589 4 18115297866783224322
13668630 136 17967810561431416181
14202775 3 18261114136813070203
14216079 64 18409448081424433934
14344974 52 9295285033394755369
14729087 3 13614252490554163985
155225 1 10592049071892630144
15690457 1 18411696630122066349
1754911 235 7853580102017851649
1818759 1 18040438806662773537
18335252 98 18409727370906895276
20165401 70 18343295951824317198
20281389 69 11527956655512055804
20554085 129 13758356665479097508
21130990 3 18271530780924900822
21150785 3 13118272686099443113
21267235 1 18040714792582213197
21344244 181 18261111868515969634
22224240 67 12895356607625651309
246663 6 17822289115464184369
2835820 83 18267304240953265470
28498 318 18261387867277372021
33532 11 18412260632115531014
3711267 37 8069755134879803591
5470011 282 12251901490480643808
57634706 306 9511451218006470276
57828716 16 17346604027973103498

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
35.45
3.03
0.95
45.99
3.34
0.11
30
5.33
-9.37
-0.13
0.6
0
1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.832

> <PUBCHEM_SHAPE_VOLUME>
248.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$