60054308
  -OEChem-04252408473D

 75 76  0     1  0  0  0  0  0999 V2000
    8.0312    1.3392   -0.0158 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300   -0.1928   -2.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457    0.3667    2.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1337    1.8767    0.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    0.2029    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -0.3823    2.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9943    0.2790   -1.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685    2.4502    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898    1.3841   -1.3170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9083    0.0670   -1.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2283   -1.1880   -0.8295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0893    1.9047    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561    1.2391    1.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0447   -1.7091   -1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    3.4167   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341    3.2640    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    2.4818   -2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -2.8275   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749   -2.2987   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    1.5814    1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   -2.3788    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    0.3529    1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -3.3160    0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -0.8700    0.6050 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5103   -2.0038   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -3.1012    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -4.5060    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -0.2873   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    0.2378   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -0.2754    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    0.2758    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220    0.8090    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763    0.8162   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956    0.9913   -2.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    1.2057   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692    0.2251   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -0.9160    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    0.6665    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715   -0.8781   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222   -2.0797   -2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    2.9019   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    4.2009   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    3.9258    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    4.0929    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506    2.6554    2.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    3.6961    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7523    2.6384   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099    2.2216   -3.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877    3.4412   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -3.1237   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -3.7176   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073   -2.7066   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1547   -1.9248   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -3.1251   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    2.3351    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    1.9784    2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -2.2587    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -1.3877    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964   -0.8995   -2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    0.7748    2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -1.2417    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144   -2.4942   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -1.6132   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723   -3.8111    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -4.1791    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -5.1379    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869   -5.1280    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.5775   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153    1.1103   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -0.5404   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -0.6564    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423    0.9130    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893    2.0486   -2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396    0.4414   -2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315    0.6142   -3.5251 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>
60054308

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
210
183
226
182
112
172
162
82
81
206
159
225
99
53
137
63
45
163
67
124
138
209
141
23
167
169
128
186
217
165
194
155
181
227
71
50
117
111
135
176
34
213
151
166
198
108
95
174
188
119
157
207
223
203
200
29
175
86
70
204
139
37
65
100
79
173
195
145
58
55
216
57
49
202
156
153
144
199
110
212
98
149
87
48
197
46
72
220
106
69
6
8
192
90
88
47
73
208
222
109
224
61
171
122
214
35
40
184
132
121
179
118
125
77
178
42
116
25
219
180
51
66
89
218
160
133
114
91
59
11
193
215
13
103
27
196
62
201
32
143
140
115
76
15
83
177
190
26
211
75
150
170
80
43
126
187
18
191
146
101
97
9
3
7
205
130
2
93
230
31
136
129
152
113
185
74
38
127
94
36
158
78
92
142
12
85
105
52
60
104
16
168
189
17
41
164
131
10
221
102
20
154
30
84
21
134
123
147
228
33
54
28
96
4
229
5
68
56
148
64
19
22
120
24
14
44
161
39
107

> <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>
03945B2400000001

> <PUBCHEM_MMFF94_ENERGY>
71.685

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18412829101307649392
10454371 7 18272093824845090116
10554248 39 17603587409952381358
10577160 103 17773869978110527936
10577160 183 17968084323485231130
10674148 151 16774078436628534529
10816530 23 17465922888128353221
10838868 229 9005132719239587900
11434127 23 18131349678710198677
12717326 150 14402969452704801628
12788726 201 18342450456761389978
13726171 33 17774729636930728937
13782708 43 14908179729777337916
13947920 24 18261096474830583565
13947947 140 12319153175461330733
14114206 34 18057294289794079037
14765038 42 17917160390472804537
14931854 50 18200295664016536727
15328829 1 17896576480692184162
15463212 79 18336544923957783650
15950262 2 16372390495136351125
19958102 18 18202289087341045134
20511986 3 17530964713977104704
21033650 10 18272382970438134438
21639891 77 17900550278296729619
22122407 14 16515693285985180276
23569914 152 17484534330800989398
255183 451 17340956064686526623
2838139 119 17676205775799674164
397830 11 12613042734182026630
4409770 3 18336271257184885099
469060 322 18261404364499833787
48014 12 18186802499690004476
504843 32 17967541185282874018
53917941 68 18408887343426935426
563151 74 15719664382119965088
6036956 94 18193552264651685453
6086070 43 17989492914590163074
7226269 152 18339919424128577370

> <PUBCHEM_SHAPE_MULTIPOLES>
669.23
17.64
4.31
2.4
37.71
2.55
0.42
-9.92
11.21
-6.21
-1.32
-0.71
-0.74
-1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1342.001

> <PUBCHEM_SHAPE_VOLUME>
398.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$