92934
  -OEChem-06022018443D

 26 28  0     1  0  0  0  0  0999 V2000
    2.0882    2.1307    0.0126 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461   -1.2833    0.2939 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8515   -0.5037   -0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -1.9471   -0.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8426   -1.2033   -0.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -0.4340    0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    1.2654   -0.0306 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    0.1241    0.4737 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7256    1.4412   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.5199    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    0.2954    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369   -0.6438    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    0.7426   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -0.8972   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -1.3201    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    1.4756   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349   -0.5711   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800    0.8087   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    0.2350    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    2.0960    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    1.3009   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -2.3981    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199    2.5539   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4952    1.3808   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615   -1.1627   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6999   -2.1573    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92934

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
8
5
6
2
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.37
10 0.68
11 0.29
12 0.04
13 0.23
14 0.66
15 -0.15
16 -0.15
17 0.08
18 -0.15
2 -0.08
22 0.15
23 0.15
24 0.15
25 0.5
26 0.45
3 -0.65
4 -0.57
5 -0.53
6 -0.7
7 -0.57
8 0.31
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 3 4 14 anion
5 1 6 8 9 10 rings
5 2 7 11 12 13 rings
6 12 13 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00016B0600000001

> <PUBCHEM_MMFF94_ENERGY>
31.9223

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.808

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17022620870775744057
11089746 13 11819277784466028522
11128504 68 16660371389343482254
117890 112 8286209352930015319
12107183 9 17760363288562150224
12236239 1 17675923183803859970
12403259 226 18411131450796366377
12403259 415 18260257551917529717
12592029 89 17703798015397440527
12715332 25 17989484156155152055
12916754 54 18411420631097023233
13167823 11 18410853274169305631
13288520 33 18411419501314512701
13533116 47 18202565106991462008
13675066 3 18201993343765220648
13690532 89 18411418405844755088
13862211 1 18335978709734531378
14251718 22 18333733520265488886
14350574 20 18334577953469102741
14866123 147 17335630708902237802
15042514 8 18265335200189881267
15048467 5 10665221549705404319
15099037 51 18409449176235029386
15196674 1 18409729573238434153
15536298 74 18410008870719460368
15788980 27 17632572742950218357
17804303 29 18409449184972767485
17834072 33 18410294739648012596
17834072 8 18261105258254897237
17844677 252 18412269436519413097
18186145 218 17894621573959476597
19784866 240 18130234778604509650
200 152 18060418010501435985
20369508 70 18131069359754793224
20374829 77 18335135367457547472
20645477 70 18412265030288772574
21150785 3 16443353108320605727
21267235 1 18408328804457531507
21279426 13 18193556670775843703
21682296 61 18058740091222878998
221357 26 18409727370030981189
221490 88 18263650721930338056
2215653 11 18342172228668684951
2297311 6 18341338824661752341
23402539 116 18272364270324484173
23559900 14 18411695530225667680
239999 70 18410292519582502130
296302 2 10737282437877616713
29717793 49 18413384341620798925
3004659 81 18261112963779640828
335352 9 18410009919335078597
351380 180 18411135853036890453
3545911 37 18339361967612232040
4214541 1 18410011018350840297
465052 167 18272657882324982974
474 4 16879073142659348108
4990 188 18408887313161476594
5104073 3 18410574002368601849
5281201 14 18333732424774911884
542803 24 13406788917793424469
559249 180 18336259042281466299
59755656 215 18260261915910043047
6138700 20 18265053540308011250
633830 44 17894908559458193465
69090 78 18341046401945272871
7364860 26 18268992149914465592
7495541 125 17417245575846969603
77779 3 18409449206368495673
90127 26 17894917329892740473
9709674 26 18263084481800132227
9981440 41 17253714287872575968

> <PUBCHEM_SHAPE_MULTIPOLES>
350.56
12.17
1.87
0.66
0.84
0.27
0.01
-3.37
-1.1
0.59
-0.14
0.13
-0.02
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.771

> <PUBCHEM_SHAPE_VOLUME>
197.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
