60829
  -OEChem-05092417213D

 32 33  0     1  0  0  0  0  0999 V2000
   -3.0188    2.6426   -0.6756 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   -1.9094    0.3365 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    1.0017    0.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -1.2609    1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -0.6834   -0.7413 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546   -0.6841   -0.9103 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7665   -0.2626    0.4203 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3863    0.6340   -0.3013 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7090    0.9971    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -0.0388    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -2.0750   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    0.6084   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -1.0984    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    1.2238   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647    1.4287   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856   -0.8936    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    0.3700   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.0414   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    1.3775   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659   -0.9305   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    0.3170    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    2.0055    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -2.3507   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -2.8511   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -2.1030   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    1.5873    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199   -0.1321    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918    0.3640   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -1.6640    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -2.0926    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    2.0645   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220    0.5297   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60829

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 -0.14
13 -0.15
14 -0.15
15 0.19
16 0.19
17 -0.15
2 -0.19
20 0.36
29 0.4
3 -0.56
30 0.15
31 0.15
32 0.15
4 -0.68
5 -0.9
6 0.27
7 0.7
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0000ED9D00000002

> <PUBCHEM_MMFF94_ENERGY>
28.1228

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.561

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18187921746977796437
10608611 8 18413105039491617541
10646746 165 18408319969519944948
107287 299 17917712396153177295
12186901 62 18410295817362992020
12236239 1 16660641873103249760
12403259 415 18131349748041520120
12670546 56 17749659762621303920
13380535 21 18339929199447295137
13464514 151 18126007066069821240
14289901 80 18186804690276175650
14993402 34 16009026237277804306
15219456 202 18272092668912980559
15309172 13 17561368408616595543
15775835 57 18040997280685493137
16945 1 18263351645950918483
17134986 127 17541937586160445685
17844478 74 18341900726922552867
18186145 218 18131082510712168100
200 152 17203605991229935901
20344682 1 18270407203497631902
20510252 161 18339927022289474249
20645477 56 18336268934081986717
20645477 70 17417532393372587302
21501502 16 18262227812023656459
22094290 60 18408888468270230937
22802520 49 18199754639523059629
23402539 116 18260543471805226262
23419403 2 15480406442880157546
23493267 7 18409444761024376296
23557571 272 18408889559635055367
23559900 14 18125438606137953150
25 1 18130508526681970616
265663 24 18260264170672726490
2748010 2 18272365369329625101
474 4 16227746665485753780
5104073 3 18412546483563794210
7364860 26 18191863414464049090
77492 1 16660362579980507392
81228 2 18260842488182533401

> <PUBCHEM_SHAPE_MULTIPOLES>
318.58
7.2
1.97
1.05
2.37
0.04
0.05
1.43
-0.46
-1.28
-0.44
0.35
-0.22
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.434

> <PUBCHEM_SHAPE_VOLUME>
180

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$