69746814
  -OEChem-04232416313D

 39 40  0     1  0  0  0  0  0999 V2000
   -3.6179    1.8947    1.9370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -0.5014   -1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    0.4002   -0.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -0.5505    0.4620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    0.7198    0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702   -1.4194    0.5155 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5104    0.4540   -0.5999 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1864   -0.5941    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251    1.2775   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    1.1821   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -2.4196    1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    1.3631   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    0.3562   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    0.1876   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    0.6485    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -0.8215   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1318    0.1006    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135   -1.3695   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3605   -0.9085   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -1.9878   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743   -0.0560   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -1.2814    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966   -0.1040    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903    1.8815    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326    1.9738   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -1.1116    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    1.5433    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    2.0606   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.9135    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346   -3.0340    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784   -3.0954    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8403    1.8940    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6686    2.1120   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553    0.7869   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    1.4563    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -1.2379   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    0.4483    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -2.1553   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3534   -1.3353   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69746814

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
37
17
44
12
51
31
24
6
29
14
9
11
28
30
48
41
50
33
32
16
25
4
10
7
8
38
35
21
47
45
20
34
3
36
23
42
39
5
26
46
27
1
22
43
13
18
49
15
19
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.33
13 0.57
14 0.12
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
26 0.36
3 -0.81
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.9
5 -0.55
6 0.27
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0428407E00000002

> <PUBCHEM_MMFF94_ENERGY>
38.7358

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261113010560492984
10912923 1 18412826867323347040
11287383 113 15647055996917279796
11545043 162 16272212981069589670
12107183 9 17836651816328830369
12236239 1 18413392042069950828
12403259 415 15410895149782494609
12596602 18 18343302586772712312
12670546 56 18413668019493992249
12839892 36 17917706890506673471
13167823 11 18412825789444888959
13533116 47 18334852814402153107
13544653 18 17675927568817958237
13631057 29 18047473606100314939
13675066 3 15841548574215463773
14252887 29 17313106337092024444
14341114 328 18413390916867647170
14386348 63 16298108683142757809
15375358 24 16008746922305529736
17834072 33 18411418435962299668
17844677 252 17894631418109117076
17857418 61 18408877434562726475
1813 80 18041853817396760461
19377110 9 18410003330675736320
19433438 28 15051736391257151187
19489759 90 17060622192250646953
200 152 18186798093401795637
20279233 1 15719110262265895337
20281475 54 18410004412522002762
20432913 95 17894352163646003937
20645477 70 17531239535384608138
21065198 48 18412546483331684905
21065201 7 17275112712424843077
21623969 137 17530690917626128082
220451 1 18409453600346652519
22224240 67 18114457977106330568
22646028 1 18411416215632869781
2297311 6 17132125666571902689
23175994 123 16660368086941166061
23402539 116 17917708024778524285
23557571 272 16558764394687353289
23559900 14 17969219113046409237
23596394 208 16370997465042931418
300161 21 18411695495691583069
33824 294 17749385962782871290
351380 180 12175623975220742794
351380 3 18342173384025670719
4214541 1 17988649588264693377
42630746 31 18186801388190110286
5104073 3 18412262804994476073
542803 24 18131354119684938661
573450 72 18201998803122172129
5758199 1 18335985372204779360
602551 16 16988272187806538566

> <PUBCHEM_SHAPE_MULTIPOLES>
372.07
13.64
1.82
1.38
1.31
0.35
-0.41
0.56
-0.65
0.87
-0.73
-0.43
0.14
-3.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.121

> <PUBCHEM_SHAPE_VOLUME>
216.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$