9814075
  -OEChem-06042102473D

 40 40  0     1  0  0  0  0  0999 V2000
   -2.6361    0.3140   -1.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    2.7909    1.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    3.9187    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900   -1.8891    0.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    0.9416    0.1680 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -0.7788    0.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -1.6522   -1.1482 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -1.9614    1.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -0.5762    0.5071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5683   -0.8090    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478   -2.3041   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594   -2.8734    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    0.2675   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    1.8039   -0.5388 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8192    1.0545   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    0.4589    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    2.9460    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353   -0.2331   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8337   -1.4186    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -0.1266    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2573   -0.5591    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807   -0.2308   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283   -2.5073   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6351   -2.7153    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   -3.8663    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -2.9355    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -1.9608    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522    2.2468   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    0.7948    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    1.7462   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    0.2509   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -0.2614    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    1.2441    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091    0.4933   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -1.0368   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    3.5377    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544   -2.1695   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057   -1.3200   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067   -2.4644    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -1.8717    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 19  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9814075

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
726
723
163
84
514
596
187
90
262
117
258
316
364
379
197
8
153
671
807
563
576
631
16
468
66
661
194
734
121
108
832
186
177
626
183
61
254
483
529
508
527
672
536
2
827
720
86
406
440
224
561
222
89
462
477
814
189
775
31
69
698
613
25
654
22
485
139
494
286
109
628
310
545
496
50
174
173
396
330
6
674
70
9
457
123
487
7
706
413
376
338
59
658
337
26
282
118
334
164
55
208
289
252
420
172
35
116
722
718
686
215
384
274
287
29
93
141
127
640
394
107
507
727
54
373
34
460
10
410
102
23
210
548
793
58
38
566
82
409
3
448
45
13
246
68
41
92
11
106
795
583
297
237
385
200
517
15
42
336
21
511
14
19
326
49
145
361
343
419
582
30
372

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
12 0.27
13 0.57
14 0.36
17 0.66
18 0.25
19 0.55
2 -0.65
27 0.36
29 0.37
3 -0.57
36 0.5
37 0.4
38 0.4
39 0.4
4 -0.9
40 0.4
5 -0.73
6 -0.7
7 -0.85
8 -0.85
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 7 donor
1 8 donor
3 2 3 17 anion
4 6 7 8 19 cation
5 4 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0095C03B00000001

> <PUBCHEM_MMFF94_ENERGY>
32.3131

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.936

> <PUBCHEM_SHAPE_FINGERPRINT>
11056379 131 18194693562168498612
11265709 11 18410864247647294681
12107183 9 18341629105191605097
12363563 72 18411990169145024918
12523318 42 18191566576916231106
12596602 18 14836115559417142342
12633257 1 18198645365899096883
12969540 37 17974568305745092222
13533116 47 18052820536237475611
13631057 29 18335700508319485202
13955234 65 17835808869268842377
14251731 5 18336266837604981907
14251740 79 17895474734853342346
14866123 147 18337956680441123769
15352361 1 18408886252094006130
20403669 9 18409452487671223726
20600515 1 18129675092594988689
20645477 70 18049153664752841519
20681677 274 18411130317304457920
20832881 197 18335424599525133067
21650355 55 18340489945893161144
23403322 49 18333448746495828359
23559900 14 18264199395982341909
238078 22 18335425638559013284
3004659 81 18113339717323854566
3421961 26 18267866262174827313
5486654 36 18335154115274839547
77188 2 18411982489765280536
7970288 3 18410009935945930258
81228 2 17913785928641237125
88748 71 18116160054886046547

> <PUBCHEM_SHAPE_MULTIPOLES>
348.5
10.86
3.84
1.11
9.07
2.6
-0.06
-13.85
0.32
0.12
1.09
0.22
0.2
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.979

> <PUBCHEM_SHAPE_VOLUME>
205.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
