3025961
  -OEChem-05132412543D

 26 27  0     0  0  0  0  0  0999 V2000
    2.3837    0.8386    0.1439 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339    0.7743    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -0.3258   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534   -0.3932   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204   -0.0196   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -1.5444   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -1.5704   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    2.0563    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993    0.4344   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -0.3691    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901    0.5391   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231   -0.2646    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020    0.1895    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -0.2179   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -0.1273   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381   -0.4008   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -2.4580   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682   -2.5062   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953    1.9884    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    2.2868   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    2.8886    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.7105   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175   -0.7248    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189    0.8927   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9776   -0.5367    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850    0.2710    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3025961

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.07
15 -0.07
16 0.15
17 0.15
18 0.15
2 0.17
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.38
4 -0.15
5 0.07
6 -0.15
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 3 4 6 7 rings
6 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
002E2C2900000001

> <PUBCHEM_MMFF94_ENERGY>
30.083

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17967535670950572811
10912923 1 17632858624853531443
11287383 113 18335421287556747395
11471102 20 18341894091435398796
12236239 1 17275385391203120567
13081056 2 18334011683405910436
13167823 11 17988922267011225623
13631057 29 17771050885561954815
13675066 3 18040719181595060719
13760787 5 18060701680106240429
13955234 65 18341891879744019874
14386348 63 18040720255437124507
15242439 84 18040716930932126791
15375358 24 18113899368399286699
15961568 22 16733554930718017108
17834072 33 18060134375267114183
17844677 252 18410860932191199901
18186145 218 18114467772934722250
19026448 4 18113618975764831987
19433438 28 17967813833985271845
19489759 90 16805318895042338617
200 152 18130784534455307923
20279233 1 18040720255421495219
204376 136 18342739645425439359
20645477 56 18186517734931757685
20645477 70 18340767044445825454
21033648 29 18334844022578042337
21065201 7 16877942706955323579
22646028 1 17203605969517787519
22854114 59 18333732428911278994
2297311 6 17313115111704922751
23048698 100 18131354098252332762
23402539 116 15357693107025931119
23402655 69 18131068255668253046
23532345 1 18412262844002550362
23557571 272 17313386669280328991
23559900 14 17386007209119557282
26918003 58 18408042900810343723
29717793 49 17203331074415228372
300161 21 17274815848495933993
3268164 11 16660636367641271215
3545911 37 18408889559365984446
449060 50 18408887373069479228
474 4 18200308965441055488
5104073 3 18041277664999032633
522135 26 18272370854488100358
5281201 14 18337675217795589548
542803 24 17418377991087246737
543368 44 17274537758069965321
573450 72 16128371524324011271
633830 44 17917444081214873967
77779 3 18412265025677229079
90127 26 18335423430787697413

> <PUBCHEM_SHAPE_MULTIPOLES>
303.71
12.12
1.37
0.98
2.89
0.18
-0.01
1.92
-0.37
-2.41
-0.01
1.22
0.03
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.73

> <PUBCHEM_SHAPE_VOLUME>
165.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$