70636886
  -OEChem-04232402043D

 60 60  0     1  0  0  0  0  0999 V2000
    1.4499   -4.3100    0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    5.1247    0.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7248   -0.5412    0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6280    0.1716   -1.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636   -2.0202    0.1316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4923   -1.4069   -0.3332 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3661   -3.5003   -0.1938 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5411   -2.4394    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -3.7742    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -1.4368   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -1.6640    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636   -0.0426    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -1.1085   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    1.0377   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -1.3006    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    2.4095   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -0.7434   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    3.4249   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    2.9994    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822   -0.9144    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    4.0462   -0.2654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7314    3.4781   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103   -0.3640   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736    2.8744    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -1.8918    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -1.3762   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -3.6932   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980   -2.1803    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3532   -2.5055   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -4.5477   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -4.1384    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -1.8606   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -0.3560   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -1.1775    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -2.7317    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    0.0647    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -0.0379   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -1.5935   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -5.2376    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    0.9398   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -2.3725    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -0.8293    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    2.7590   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    2.3757    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763    0.3222   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -1.2365   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    4.3931    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    3.5683   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    2.0531   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    2.8339    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502   -1.9783    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2583   -0.3864    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007    4.4546   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    4.2830   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    2.7168   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    2.0062    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096    3.6060    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    2.5385    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    5.7863    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5265   -0.1888    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 39  1  0  0  0  0
  2 21  1  0  0  0  0
  2 59  1  0  0  0  0
  3 23  1  0  0  0  0
  3 60  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  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 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70636886

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
149
172
34
26
50
180
93
78
83
132
165
166
74
54
152
6
91
110
30
95
87
16
43
99
104
135
76
47
27
156
127
25
10
62
119
48
117
92
151
75
182
158
136
144
70
115
81
28
20
123
52
71
170
86
80
142
102
9
94
89
14
57
177
112
116
11
5
59
82
64
108
121
33
114
181
179
124
131
125
22
139
2
37
150
29
140
146
109
129
19
96
155
154
79
31
42
163
98
128
143
183
171
18
24
105
126
153
49
58
38
138
111
77
97
159
21
35
162
90
32
175
7
46
72
15
157
45
17
60
167
100
161
174
148
106
44
113
63
68
120
61
130
53
122
67
39
84
51
107
36
173
69
133
3
41
4
137
141
101
55
169
118
65
85
178
66
13
73
134
168
23
160
145
103
12
164
88
8
56
176
40
147

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
12 -0.29
14 -0.29
16 0.14
2 -0.68
20 0.06
21 0.28
23 0.66
3 -0.65
36 0.15
39 0.4
4 -0.57
40 0.15
59 0.4
6 0.14
60 0.5
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
3 10 11 13 hydrophobe
3 15 17 20 hydrophobe
3 3 4 23 anion
4 14 16 18 19 hydrophobe
5 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0435D55600000001

> <PUBCHEM_MMFF94_ENERGY>
27.7027

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.955

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18121781630496008358
10675989 125 18269278043674513465
11014199 57 18050851014131610734
12838862 33 18268697489261912816
12925494 130 18122062267874104875
1361 2 18339080500866493833
13878862 14 18262778740643263207
14117953 113 18339643451411154940
14415360 78 17761757860265141724
14784336 7 17700693124174543441
15400415 2 17690279735084095881
15483637 11 18120936096915428197
16760501 71 18338521966756871315
19930381 70 18337670927096795698
21344244 78 18045197394209634218
3014063 31 18410857667931769380
373842 8 18339356375417158569
44555599 121 18272094830357833601

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
13.63
6.92
0.82
33.47
5.32
0.01
-5.79
0.75
-8.66
-0.86
0.43
0.15
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
906.919

> <PUBCHEM_SHAPE_VOLUME>
287

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$