70859471
  -OEChem-05062421263D

 75 76  0     1  0  0  0  0  0999 V2000
   -7.6147    1.7074    0.6527 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056   -0.0548    2.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    0.4120   -1.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    2.0040    1.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    0.0664   -0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    2.1576   -1.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9056   -0.2236    0.8338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    2.3362   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    0.3223    0.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5418   -0.6866    1.5642 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1165   -1.2751    1.7687 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8316    1.5876    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    1.7537   -1.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7299   -2.2042    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    2.3033   -1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    3.8303   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740    0.7424    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -2.7662    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149   -2.0167    3.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    1.7468   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   -3.6517   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    1.3815   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -2.9287   -1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070   -0.5227   -1.1332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6183   -2.0210   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -2.2483   -2.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427   -3.0675   -2.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -0.3162   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   -0.9297    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884    0.3601   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482    0.6501   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    1.7544   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0400    0.2329    1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8293   -0.4361    2.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169   -0.1863   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273   -1.5258    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -0.4494    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    2.3365   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -3.0384    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -1.6508   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113    2.7917   -1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    1.2850   -2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481    2.8374   -2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699    3.9808    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    4.2742   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026    4.4041   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529    1.4232    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    1.2546   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342   -0.1307    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932   -1.9425    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -3.3886    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -2.8954    3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -2.3456    3.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -1.3705    3.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    1.0293    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    2.7238    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -4.1846   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625   -4.4448   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629    0.6332    3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    0.1577   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -0.0697   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -2.5104   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -2.5051   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -1.7990   -3.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777   -2.6799   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -2.5232   -3.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -4.1213   -3.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -0.9608    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568   -0.3517    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -1.9537    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    0.7866   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0867    2.5639   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9363    0.2086    3.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8271   -0.7023    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3351   -1.3585    2.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  1  0  0  0  0
  2 59  1  0  0  0  0
  3 13  1  0  0  0  0
  3 60  1  0  0  0  0
  4 12  2  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 22  2  0  0  0  0
  7 31  1  0  0  0  0
  7 33  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 37  1  0  0  0  0
 13 20  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  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
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 31 32  2  0  0  0  0
 32 72  1  0  0  0  0
 33 34  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70859471

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
105
166
84
29
107
129
111
4
123
18
171
122
157
116
108
38
74
44
161
154
143
131
173
164
172
135
145
73
94
55
78
156
140
152
144
13
115
68
160
75
89
54
124
158
169
138
23
106
101
90
153
24
159
98
109
133
61
125
26
64
104
60
10
162
72
12
59
17
142
155
113
58
95
91
130
76
151
82
31
71
63
139
147
141
19
15
57
136
14
148
103
97
22
126
2
80
67
168
127
5
120
79
132
99
46
88
8
42
167
50
48
96
7
165
56
146
77
43
119
34
53
3
110
20
40
51
117
39
66
102
16
41
35
32
93
100
149
36
128
37
27
150
81
70
49
163
114
85
170
52
118
9
6
28
62
121
92
25
86
11
69
45
137
83
65
21
47
33
112
30
134
87

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.28
12 0.45
13 0.28
2 -0.68
20 0.06
21 0.14
22 0.66
23 -0.28
24 0.42
25 0.14
26 -0.29
27 0.14
28 -0.28
29 0.14
3 -0.68
30 -0.1
31 0.18
32 -0.11
33 0.2
34 0.18
4 -0.57
5 -0.43
59 0.4
6 -0.57
60 0.4
64 0.15
7 -0.57
71 0.15
72 0.15
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 donor
1 29 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
3 8 15 16 hydrophobe
5 1 7 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
04393ACF00000001

> <PUBCHEM_MMFF94_ENERGY>
70.531

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 18342464768652541356
10816530 23 17343208930068071904
11408170 132 10159415359664857363
12128747 34 17530961350685246513
12422481 6 18335690612308400245
12539747 72 17765998685878848740
12717326 69 17823433754566827259
12788726 201 17552910046111179823
13383668 1 18042407001929848595
13726171 33 17981620569442702268
13782708 43 15719378526260827097
13947947 140 15577782186027532491
14040221 8 9871482968254932459
14705955 166 16515952671402067221
14840074 17 18337099129468501422
15064986 96 18342182141686033314
15297060 5 17846212285034752210
15420108 30 18202556302820682951
15475509 35 17095526154425221531
17913733 40 18059027154827266891
1813 80 13190332487655226319
1979834 28 18271240530221805755
20554085 129 17275103933564528311
21421861 104 18261104167222680852
21716022 299 15194181313786308054
21796203 349 17750768062047898632
23559900 14 18127706945876055207
27425 322 17244731162336330252
3178227 256 18040149635321310176
3411729 13 18409456881844072271
394071 54 18342460292684500499
397830 11 18261119561129314035
4093350 32 17988650632226446599
4112364 45 18340485659863680329
445580 8 18340756109701494486
5385378 56 18130802135421191263
5951187 136 15841540890513996123
6609424 69 18054509101754075812

> <PUBCHEM_SHAPE_MULTIPOLES>
669.23
16.62
4.01
2.54
34.14
0.93
0.75
-8.73
10.56
-4.41
-1.82
-1.89
1.72
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1343.473

> <PUBCHEM_SHAPE_VOLUME>
397

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$