54694337
  -OEChem-04262413593D

 32 34  0     0  0  0  0  0  0999 V2000
   -3.8606   -0.9495    0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -2.6670    0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -0.3544   -0.0417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019    0.7690   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844    0.5365    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -1.8956    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892   -0.8423    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -1.6771   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -0.1243    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    2.0941   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    1.6284    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768   -3.3413    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    3.1651   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131    2.9336   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    0.5856    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266   -0.6098   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    0.8100    1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -0.3856   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    0.3243    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    2.3322   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499    1.4811    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -3.8856   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -3.4890   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -3.8104    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    4.1771   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    3.7622   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    0.9581    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -1.1570   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667    1.3596    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422   -0.7620   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079   -1.8746    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    0.4986    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54694337

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.29
30 0.15
31 0.45
32 0.15
4 0.12
5 0.03
6 -0.12
7 0.05
8 0.62
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
6 3 4 5 6 7 8 rings
6 4 5 10 11 13 14 rings
6 9 15 16 17 18 19 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>
3

> <PUBCHEM_CONFORMER_ID>
034291C100000001

> <PUBCHEM_MMFF94_ENERGY>
79.2566

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17979091387481813020
10319926 262 18268968983308732120
10411042 1 17977667833219176235
10493431 412 18269283361413413329
10498660 4 18336262349369627404
10608611 8 18343861126285506104
10967382 1 17329429956968578237
1100329 8 18192434289096095291
11132069 177 18341612654538433016
12173636 292 18265612083039126029
12236239 1 17458341962023911522
12403259 226 18272368724089525450
12553582 1 18121511407673600263
13140716 1 18121224439881838355
138480 1 16464737140791638821
13878862 14 16678935217229765005
14420673 8 17831565493568837002
14614273 12 18115579344978579573
14790565 3 18337688446601569437
15042514 8 18336550503194621579
15219456 202 18060418010860196916
16752209 62 18334570239771155693
16945 1 18409448107041341295
17357779 13 18127674114733788597
18186145 218 18059300842595558344
19049666 15 18201160936623107166
19591789 44 18122913027337685643
19868273 325 18336828692336175661
20510252 161 18342176652490560313
20905425 154 18268714917674431486
21029758 27 18188782772119550649
21501502 16 18121213186634986323
21524375 3 18052814754351210487
22182313 1 18265910068434241367
23184049 29 18192712477784287021
2334 1 17761213615262733763
23366157 5 17753055994741170202
23402539 116 18342165704993443215
23419403 2 17413283009065594281
23526113 38 17775002337299503898
23557571 272 18343310279623830052
23559900 14 18271811160663319046
238 59 16745903214854409597
2748010 2 18050842509990895519
3091708 16 9273181541644168251
350125 39 18048883991686760219
3524813 1 18131063866032458696
43471831 8 18261952942596221603
458136 41 17763479317695970609
474 4 16807026552881436396
6442390 28 18196666098644819577
7097593 13 17826489112506555162
7364860 26 17474666152877914669
77492 1 17458061582195250622
81228 2 18409452526309397089
84936 182 17549815590851767936
9709674 26 18343587322136275622

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
6.45
3.47
0.86
5.33
0.17
-0.03
-0.42
-0.2
-3.76
0.16
0.72
-0.07
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
827.425

> <PUBCHEM_SHAPE_VOLUME>
199.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$