131460
  -OEChem-04252406073D

 42 43  0     1  0  0  0  0  0999 V2000
    0.3903   -0.8881   -1.2088 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -3.5694    0.9125 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660    2.2274    0.7736 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8201   -2.1938    0.8079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -3.0564    0.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801    2.7378   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    1.0427    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751    1.6900   -1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -0.0077   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    0.3013   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -0.0856    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -0.1089   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    0.6468   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -1.3280    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    3.2650    1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989   -0.8713   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866    0.6778    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -1.8218   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.3422   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908    3.6465   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    3.0052   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    1.3363    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    0.6022    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679    1.6821   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    1.9695   -2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -0.4612   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733    0.4063    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -1.1129    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839   -0.5799   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    0.9222   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713    1.6757   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.1607   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    3.6269    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613    2.8866    2.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    4.1189    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -1.9023    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -0.4016    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331    1.2057    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551   -0.3473    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6430    1.3374    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065    0.8136   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    2.3816   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131460

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
513
9
522
10
378
468
634
190
152
500
117
495
574
261
134
87
198
405
578
528
7
69
473
3
309
517
8
229
316
320
642
202
16
408
187
2
19
38
4
272
207
427
456
13
62
544
20
126
348
34
413
429
60
487
220
561
470
186
109
607
74
541
162
388
5
43
108
396
256
374
22
37
234
362
479
138
145
101
124
265
446
49
14
50
590
239
338
36
481
103
503
65
68
158
170
39
139
317
104
527
40
21
97
511
165

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.28
10 -0.29
14 0.24
15 0.27
16 0.23
18 0.34
2 0.44
26 0.15
3 -0.81
4 -0.51
5 -0.51
6 0.27
7 0.41
8 0.14
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 19 hydrophobe
1 3 cation
1 4 acceptor
1 5 acceptor
3 1 12 16 hydrophobe
3 11 13 17 hydrophobe
5 2 4 5 14 18 rings
6 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002018400000001

> <PUBCHEM_MMFF94_ENERGY>
20.0633

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18343585152750360728
11315181 36 17749666419915636198
12107183 9 18117548536677658170
12390115 104 18335991908817729062
12788726 201 18189884478350008835
13994607 96 18272931634982046565
14142880 1 18409451345789678189
14251764 75 17411914872751258617
14508225 48 17767390645760572479
14950920 106 14851901248236703308
17844677 252 18264495160520864196
17859628 70 8971597064001960832
20058555 10 18196086867162254936
20510252 161 18409172121339212347
21401589 2 18341903939447431393
22956985 138 16677819839691454954
23081809 10 13182751368742188652
283562 15 18409165524422673411
441001 317 18342175575081334304
474 4 17977379435324260163
484985 159 14851605535258277131
5104073 3 18260267422184925490
531348 171 17704072859508986406
6327066 14 18188198802290644077
633830 44 17984142556652232319
7288768 16 18266192638374535257
9981440 41 18411981330071149091

> <PUBCHEM_SHAPE_MULTIPOLES>
383.77
13.48
3.9
1.3
39.92
1.02
0
-9.98
-0.41
-6
-1.6
-1.36
-0.6
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.297

> <PUBCHEM_SHAPE_VOLUME>
236

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$