18218184
  -OEChem-09042101363D

 37 37  0     1  0  0  0  0  0999 V2000
    0.9921    0.6347    1.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -3.1236   -0.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -3.8422    0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863   -0.5563    0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -0.6008   -0.6770 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    2.2512   -1.4811 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109    1.1666    1.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -1.4802   -0.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9316   -1.3674   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    1.1576   -0.9116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6814   -0.1364   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    0.3917    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600    1.7269   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -2.9243   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -0.2114    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    1.0433   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    0.6454    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856    0.9249    1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338    2.1797   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557    2.1205    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931   -1.2228    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -1.3690   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -2.2484   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    0.5028   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -0.7467   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906    2.3115   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    2.3976    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -1.1372    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074    1.0989   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570    1.8762   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    2.8524   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    0.8791    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330    3.1106   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943    3.0053    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -4.0665   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885    2.1645    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8756    0.5594    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18218184

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
204
11
69
216
85
155
34
472
81
10
120
311
531
8
415
218
492
62
12
532
17
87
365
418
153
471
38
41
332
315
49
459
228
2
313
127
152
78
35
497
54
462
9
306
397
42
240
464
21
230
23
254
26
232
441
209
75
134
16
6
97
25
73
19
190
31
378
173
57
30
109
4
48
116
92
443
200
411
259
145
285
233
154
3
24
51
143
50
105
296
192
74
32
395
96
104
65
524
454
528
206
18
356
440
513
238
125
36
5
324
256
242
344
148
236
7
258
107
71
139
226
515
318
167
115
323
369

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.33
11 -0.14
12 0.57
13 0.06
14 0.66
15 -0.15
16 -0.15
17 0.57
18 -0.15
19 -0.15
2 -0.65
20 -0.15
25 0.37
28 0.15
29 0.15
3 -0.57
30 0.36
31 0.36
32 0.15
33 0.15
34 0.15
35 0.5
36 0.37
37 0.37
4 -0.57
5 -0.73
6 -0.99
7 -0.8
8 0.36
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 donor
3 2 3 14 anion
6 11 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0115FCC800000001

> <PUBCHEM_MMFF94_ENERGY>
39.4832

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.808

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18189897509000300370
11725454 13 17346589816163657832
12422481 6 18046319974195771578
12500047 106 18270954765200254216
12788726 201 17686069687590659474
13140716 1 18265614290742038539
13544592 145 18271815592847983590
14251751 93 18409162233891571139
15042514 8 18048037655781706843
15309172 13 18335138708936971981
15842332 3 17680434643490550972
18186145 218 18272942600254923772
18222031 100 11602825738998926649
19784866 9 18270965618113177977
20671657 1 18124605184760390311
20739085 24 18117285761513403692
21033648 29 18341599426314287048
212916 134 18272075115734985632
21524375 3 18343021120760755215
21731228 192 18410295821810888031
23184049 59 18333447625704257036
23402539 116 18126838537616258159
23419403 2 16541814073982161435
23598291 2 17824823579981204934
305870 269 18410854317962474591
3091708 16 9193532940650489035
352729 6 18193003844324258567
58807428 26 18408885109547906747
633830 44 18131069290534072356
6992083 37 18042399299908203132
7226269 152 17989484113548357872
7364860 26 18196095430582276815
79837 15 18336549412141280787
81228 2 17763732591985883587
9862522 239 18189315931747498492

> <PUBCHEM_SHAPE_MULTIPOLES>
373.17
8.38
3.44
1.16
3.98
3.57
-0.04
-6.33
-3.2
-0.38
0.42
-0.1
-0.4
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
764.429

> <PUBCHEM_SHAPE_VOLUME>
213

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$