70476035
  -OEChem-04232419103D

 38 38  0     1  0  0  0  0  0999 V2000
   -4.2324   -1.5423   -0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476    0.1006    0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282   -1.4219    0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -1.0051   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    0.1369    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -0.5391   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    0.3238   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    0.7881   -0.3073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0462    0.7203    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706   -0.3474    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453   -0.4801    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.1663   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -0.0487    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    0.2651   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4694    0.1769    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    2.0624    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -0.2996    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5209    1.2763    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -1.7595    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -1.5316   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    0.6151    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165    0.8943   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184    1.0169   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092    1.2230    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772    1.4525   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -0.7657    1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -0.2058   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -0.0083    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    0.5528   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6492   -0.5378    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5868   -0.3795   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    2.4512    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    2.8506    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    1.8698    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3924    1.9837   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5244    0.8459    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4549    1.8303    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8652   -0.6100    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 17  1  0  0  0  0
  2 38  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70476035

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
79
138
139
146
99
13
11
135
123
45
105
119
56
142
97
78
43
100
76
94
95
93
35
82
131
92
6
96
2
20
106
71
145
68
59
113
83
124
65
140
44
19
107
86
63
129
40
10
67
41
18
47
89
121
112
98
80
53
85
101
120
33
134
26
55
24
46
69
111
14
9
66
4
64
110
50
77
103
60
30
136
90
91
74
115
49
21
23
31
118
73
3
137
117
128
81
5
27
72
25
48
22
58
38
54
104
37
108
87
17
62
52
15
127
42
133
8
36
125
7
84
116
143
57
75
102
51
16
144
132
70
34
114
130
122
28
61
32
126
109
141
39
12
29
88

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.45
11 -0.15
12 -0.15
13 -0.15
14 -0.15
17 0.66
2 -0.65
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
38 0.5
4 0.14
5 0.06
6 -0.14
7 -0.14
8 0.2
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 17 anion
6 6 7 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0433610300000001

> <PUBCHEM_MMFF94_ENERGY>
30.6618

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 16950282901573114457
10968037 39 11384110843874678893
11089746 13 18410007750260348005
11401426 45 14979956982198224622
11796584 16 18272654566879736358
12236239 1 18114183051485013991
12516196 113 7925910370491675647
12596602 18 18040721411163389089
12714333 28 16630527323871940045
13167372 99 18341615876212824185
13533116 47 18188205408039938034
13675066 3 17894631495492075558
13685833 64 10737285745118583037
13836976 161 14692571035134799949
13968360 50 16271931475996382629
14123256 10 15123509203620805389
1420 363 14418135110669475443
14251718 22 10375870771162543735
14251764 18 18187364345900178886
14251764 46 14417853640040440579
15048467 5 18410573993746673480
15475509 35 11603086327967103492
15537594 2 13984660373564504825
17834076 25 16950284005500950865
19141452 34 17894912970627606986
20157964 124 17918278636120080366
20281389 69 18408322177481502625
20645477 70 15984554295398714301
21150785 3 11743834768314079137
21267235 1 15213295297438382922
212847 35 18202844370133998128
21315764 268 18409725162508027077
22224240 67 15936411164963949305
23402539 116 18202278130493987095
23402655 69 15913334572318497389
23522609 53 11964243861688539183
23536379 177 18411700988902039659
23559900 14 18411417358400099850
23622692 88 16443067210049787019
246663 6 14707207691358670544
300161 21 18261105284383461747
33382 64 11025784392958712652
3545911 37 17967251983991754315
4072396 5 16702299019191014006
4073 2 18041002898714005762
4325135 7 9871744698174550530
5104073 3 18041275585923339219
542803 24 18260265265630800607
59755656 215 18261678069026449303
59755656 520 18334852832051890719
7495541 125 17703226355097160434
8272917 22 18272373058022939078

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
16.73
1.31
0.99
19.71
0.3
0.2
4.93
-1.77
-0.26
-0.16
-0.56
-0.01
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
712.101

> <PUBCHEM_SHAPE_VOLUME>
205.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$