14954888
  -OEChem-05132408063D

 64 66  0     0  0  0  0  0  0999 V2000
    6.9752    0.7027    0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -2.5013   -0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505    0.1442   -0.8081 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -4.6845   -0.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349    0.0561    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665   -0.0003   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    0.0662   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9901    0.0637    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    0.0911    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2882    0.0757   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    0.0713   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5491    0.1170    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    0.1606    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8465    0.0547   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    0.2070   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0698    0.0255    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138   -0.8805   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    1.5743   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924   -0.7654    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754    1.7368    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219    0.5638    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -2.2816   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3610   -0.0753   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    2.7543   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   -1.8488    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    3.0116    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -3.4355   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -3.1791    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926    4.0235   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    4.1523    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3737   -0.8046    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167    0.9552    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8047   -0.9217   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064    0.8355   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582    0.9413   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -0.8237   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9396    0.9664    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9846   -0.7975    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    0.9913    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742   -0.7735    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2897    0.9418   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3217   -0.8186   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -0.8458   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535    0.9086   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5226   -0.7258    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5401    1.0324    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -0.6790    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    1.0805    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8404   -0.8424   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9039    0.9211   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    0.6319   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0036   -0.8291    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0947    0.9322    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2223   -0.0929    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4742    0.7805   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3812   -0.9904   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    2.7151   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725   -1.7807    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729    3.1334    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990   -3.9948    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    4.9094   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    5.1363    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -4.7931   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -5.5005    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 51  1  0  0  0  0
  4 27  1  0  0  0  0
  4 63  1  0  0  0  0
  4 64  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 23  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 29  1  0  0  0  0
 24 57  1  0  0  0  0
 25 28  1  0  0  0  0
 25 58  1  0  0  0  0
 26 30  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  2  0  0  0  0
 28 60  1  0  0  0  0
 29 30  2  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14954888

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
289
299
216
217
530
413
174
83
194
397
128
313
186
150
521
420
332
266
9
438
533
173
499
151
269
507
121
39
196
359
358
97
481
375
198
253
539
343
187
321
24
334
2
241
168
523
120
316
353
32
519
77
209
370
7
371
271
236
338
11
34
41
14
450
63
311
497
119
232
354
220
54
432
185
36
229
4
365
205
5
12
37
10
276
27
300
29
503
71
213
400
16
55
19
247
56
239
99
3
13
8
75
363
246
522
147
170
249
35
139
294
181
25
103
140
65
409
18
17
263
78
85
15
189
234
22
378
102
433
477
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
13 0.37
15 0.07
17 0.01
18 0.03
19 0.01
2 -0.57
20 0.09
21 0.47
22 0.54
24 -0.15
25 -0.15
26 -0.15
27 0.11
28 -0.15
29 -0.15
3 -0.87
30 -0.15
4 -0.9
51 0.4
57 0.15
58 0.15
59 0.15
60 0.15
61 0.15
62 0.15
63 0.4
64 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
1 3 cation
1 3 donor
1 4 cation
1 4 donor
6 15 17 18 19 20 21 rings
6 17 19 22 25 27 28 rings
6 18 20 24 26 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
14

> <PUBCHEM_CONFORMER_ID>
00E4318800000001

> <PUBCHEM_MMFF94_ENERGY>
69.1737

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.787

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18342164609850304565
10411042 1 18122624952004231926
10580692 12 18409166598158767849
1100329 8 18267295621343318088
11135609 127 18269833267044695945
11374522 174 17755028823755628068
11966995 178 18343590654498205852
12089408 11 18202566182257728017
12144603 126 18060418032989226455
12522641 24 18272931647819683553
13140716 1 18121483908332393000
13617811 41 15357699660903522967
14400156 188 18262800641151919418
14400156 350 17968948620981914708
14400156 413 18410283727532344229
15061470 23 18342458133497988833
15065858 18 18260266362155593095
15419008 91 17676754441092770285
15510794 2 18114185255578872771
15554971 5 17917715678869292113
15840311 113 18407762547685039845
16120349 18 18411698807813053093
19315958 150 18408608089359760139
20157964 124 18411419531216000300
20812841 46 18335419079901781473
21057603 323 17473552821174710412
21344244 78 18201145556661790568
21362267 313 18059020459384378043
21792934 111 18040434408996564453
22164985 6 18408039629527599791
22899556 105 17838352783627810750
23378982 89 15365060040748305557
255183 451 18057332687139594766
3178227 256 18335696166508267728
4073 2 18262238953427571019
439807 62 18344145891439345905
59520757 100 15864367873695048011
59521120 56 16343407502026097343
67123 10 18341895208955083777
9937071 3 18041005034425503627

> <PUBCHEM_SHAPE_MULTIPOLES>
595.69
37.15
4.38
0.79
186.25
0.33
0.01
-1
6.1
-16.23
-0.22
0.08
-0.02
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1240.327

> <PUBCHEM_SHAPE_VOLUME>
336.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$