5351805
  -OEChem-05052412463D

 44 46  0     0  0  0  0  0  0999 V2000
    4.2484    0.4426   -0.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    1.6685    0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810   -0.6546   -0.2632 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2879   -0.2137   -0.7354 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -2.5212    1.1661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778   -2.0595   -1.7181 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672    0.7639   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578   -0.2020    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096   -0.8320    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    1.3685    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    0.1065    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633   -1.5533    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    2.0314   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107   -1.8002    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    2.3299   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168    1.5033   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    0.8796    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1752   -1.1542   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698    0.4063    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575    1.2073    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -0.9312   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9607    0.7161    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554   -1.5020   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -0.6454    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746    2.8263   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956   -2.7802    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    3.3201   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    1.8063   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1637    1.2014   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107    2.3736   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523    2.6632    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7862   -0.4878    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4790   -1.0548   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139   -2.1795    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040    2.0722    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704    1.6101    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7468    0.9285    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2622   -0.1005    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9933   -1.4835   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5068   -2.5153   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6461   -1.1902    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -3.3609    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758   -2.6549   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -2.2728   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  2  0  0  0  0
  3 23  1  0  0  0  0
  4 17  2  0  0  0  0
  4 21  1  0  0  0  0
  5 12  2  0  0  0  0
  5 42  1  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
5351805

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
23
11
20
16
9
12
18
22
7
4
13
19
15
10
14
17
21
8
3
24
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.1
11 -0.15
12 0.35
13 -0.15
14 -0.14
15 -0.15
16 0.37
17 0.41
18 0.14
19 0.22
2 -0.6
20 -0.15
21 0.77
22 0.14
23 0.49
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.21
31 0.4
35 0.15
4 -0.62
42 0.4
43 0.4
44 0.4
5 -0.85
6 -0.9
7 0.1
8 0.09
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 cation
1 2 donor
1 5 acceptor
1 5 donor
1 6 donor
4 3 4 6 21 cation
6 1 7 8 9 12 14 rings
6 3 4 17 19 20 21 rings
6 7 8 10 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0051A97D00000001

> <PUBCHEM_MMFF94_ENERGY>
100.8461

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.693

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17967252001277060104
10616163 171 18272089452431278271
11545043 162 15913325827575510111
12107183 9 17763186843460859857
12236239 1 18343305872538971769
12553582 1 18335972095500355963
12596602 18 17775283884789525249
12616971 3 18409165506772571732
12788726 201 18059588944454080545
13167823 11 18413108359580257257
13862211 1 18261108535689639834
14251764 18 18272375274500058505
14576447 43 18335698326190976338
14767858 380 18187097148286076886
15183329 4 18335687318764920565
15188451 53 16128075850580773813
15196674 1 18410573980856509833
15250474 111 18271799159649429647
15375462 189 18410853235382789849
15537594 2 18411143541075836079
15788980 27 18186518787051311925
17349148 13 17967531242860454992
17492 89 18046624500072458058
17857418 61 18412822491089314701
1813 80 18188501185035997084
200 152 18409450275704634816
20028762 73 18412824656164996646
20511986 3 18343291574629864057
20612939 158 18259987101820927708
20645477 70 17894915148022837496
21267235 1 18336555910995751338
21315763 178 18411981364414582141
21709351 56 18113898213480527716
22950370 63 18413108355200796509
235170 7 16298660612215833495
23522609 53 18124908782571382537
23559900 14 18262796406107729009
2871803 45 18187359922284246044
3004659 81 18334008389155243297
314194 84 18408045095549175123
3411729 13 16844433016052205312
34797466 226 16773522174145434128
351380 3 18411698781294117607
46194498 28 17095521854751456349
463206 1 18336548308297164394
5104073 3 17988367078432668385
559249 180 18343301449318437589
602551 16 16558459889626113678
9981440 41 17187275210942280801

> <PUBCHEM_SHAPE_MULTIPOLES>
443.44
14.18
2.39
1.03
5.14
0.19
-0.1
3.93
-0.24
-1.12
-0.12
0.8
0.31
-2.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.118

> <PUBCHEM_SHAPE_VOLUME>
236.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$