71166201
  -OEChem-05092408373D

 41 43  0     0  0  0  0  0  0999 V2000
   -2.2994    2.5723   -0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    0.5775   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.1036    0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -2.1458    0.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -2.7576   -0.0302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -4.3951    0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    1.9977    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    1.9942    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    1.4820   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    0.6097    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    0.0998   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   -0.8561    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242   -0.4413   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -1.4597   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    0.9123   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299   -1.0835   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -3.0301    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    1.2598   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.2605   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    3.5326   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    0.7671    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224    1.3670    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880    3.0131    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654    2.3205    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    2.7178    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    2.1862   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    1.4411   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    0.6801    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -0.0906    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -0.6487   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884   -0.1764   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    1.6591   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -1.8526   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -5.0993    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -4.6515    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095    4.5226   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    3.4414   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    3.4943    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9648    1.0208    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4811    1.5890    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -0.1527    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 18 19  2  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71166201

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
10
5
6
7
3
2
11
8
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 0.37
11 0.37
12 0.41
14 0.31
15 -0.15
16 -0.15
17 0.72
18 0.08
19 0.08
2 -0.36
20 0.28
21 0.28
3 -0.84
32 0.15
33 0.15
34 0.4
35 0.4
4 -0.62
5 -0.62
6 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 6 donor
4 4 5 6 17 cation
6 13 14 15 16 18 19 rings
6 3 7 8 9 10 11 rings
6 4 5 12 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
043DE8F900000001

> <PUBCHEM_MMFF94_ENERGY>
91.9639

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.557

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18339936964727476480
10319926 262 17982430897307824016
10411042 1 17546446674756344879
10493431 412 18340492274113179577
10498660 4 18410006675912115933
10967382 1 18410291393826180421
1100329 8 17761489597013611863
11640471 11 17242457350746316668
11725454 13 16985997320213714194
12173636 292 18410007758264850372
12390115 104 18198079151111004865
12403814 3 17241032314756788525
12788726 201 17466513725636528298
12969540 114 18337092554158609621
13140716 1 18408318886919771979
13583140 156 16371550613923187629
138480 1 17762335816775661534
13878862 14 17977375037600294973
14223421 5 18264490577242243545
14790565 3 18338249257540016469
16945 1 18339071606221273583
19591789 44 18411704270225216715
19784866 170 18408612465556830169
20028762 73 17912089657721350095
20510252 161 18341615983138184920
21524375 3 18343584019010960694
2334 1 17977662344587906549
23366157 5 17898857846211648307
23402539 116 18270109257875261612
23419403 2 16457202338136184514
23557571 272 17911246332154424956
23558518 356 17974847268645950273
23559900 14 17977092466952268629
23598294 1 18118955030369884810
2748010 2 18339084907466249735
350125 39 18265618684509036252
44154327 71 18335424577327837173
458136 41 18339371772695371899
58807428 26 18410285938980481019
633830 44 18131069346331743349
6442390 28 18339932613714531203
7364860 26 18196649601448828918
7808743 9 18120655992460533160
81228 2 17908698784718368466
84936 182 18270116786583672712
9981440 41 18335693944833659666

> <PUBCHEM_SHAPE_MULTIPOLES>
400.51
7.26
4.09
0.95
0.64
2.84
0.12
-5.49
0.51
0.06
0.02
-0.68
-0.34
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.538

> <PUBCHEM_SHAPE_VOLUME>
219.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$