49795338
  -OEChem-04192416413D

 36 38  0     1  0  0  0  0  0999 V2000
   -5.7417    2.5106   -0.6844 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -2.8706    0.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407   -0.6451    0.6132 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -2.0117   -0.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510   -1.5493    0.8845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2798   -1.4266    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -0.7378   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -0.0419   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -0.5209    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    1.3504   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -1.5864   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -0.7858   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    0.7566    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041   -0.8613   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000    1.9987    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341    2.1812   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -0.1373    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772    1.2549    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    1.6936    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721    0.0756   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497    1.3530   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -1.4154    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352   -0.1053    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -1.9152   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -1.8720   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    1.0341    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364   -1.8446   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    3.0825    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    3.2346   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    1.8632   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    2.1360    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452   -0.7164    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4315    1.7596    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   -3.4996    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    2.6854    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360   -0.2022   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 34  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795338

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
19
59
61
57
62
54
33
46
36
68
42
53
51
43
37
31
50
40
66
17
13
47
67
32
48
55
69
16
41
52
26
64
45
21
1
60
29
56
65
12
58
5
24
25
28
44
2
30
27
34
39
7
14
22
4
6
35
10
8
15
9
23
38
20
18
49
11
63
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.14
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 0.18
23 0.27
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.03
32 0.15
33 0.15
34 0.4
35 0.15
36 0.15
4 -0.57
5 0.6
6 0.01
7 -0.2
8 0.05
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 3 donor
3 3 4 6 cation
5 3 4 6 7 11 rings
6 8 10 12 15 17 18 rings
6 9 13 14 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02F7D10A00000013

> <PUBCHEM_MMFF94_ENERGY>
48.6061

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342742901237398961
11089746 13 18409160026705622730
11552529 35 14129636522047103601
12077114 3 18340773748889423498
12107183 9 18116703024677669258
12403259 118 18264483065481495568
12403259 415 18336840722787731927
12507557 5 18335140946298422080
12596602 18 13984674641472404693
12633257 1 18113889451678490106
12769317 202 18266728092100567661
13103583 49 12396582876042805773
13402501 40 18335699408280726653
13544653 18 9943807802444554850
13583140 156 17749395887908889363
14123255 352 18410856555376633237
14251732 17 18410011026850870516
14251764 38 18336830917229942717
14790565 3 17685786018550864540
15061688 2 18408603630677298199
15188451 53 15719966851139295019
15196674 1 18411138056186607080
15238133 3 18041003951471181204
17780758 139 12324229572978982005
17834072 32 18410294688082115641
1813 80 12463564076155525963
20281475 54 8718824284315622027
20715895 44 18338515240236971937
21033648 144 18336255846862897100
21033648 29 18335414698882087640
21298829 104 18270401573360782217
21421861 104 17532075139105802034
22950370 63 8718827608646468486
23227448 37 18411419514695384485
23402539 116 18341888588996788854
23402655 69 18059855030620452005
235170 7 14333135139222706584
23559900 14 18199473177595541222
2838139 119 18411130338098825261
2916195 48 18335139774326134185
3268164 11 14764361422056107114
335352 9 18410294671345202478
3472631 163 18339358549134697949
351380 180 18411135835725243412
4017518 198 17203329980254383414
4028521 119 18412825772555059641
4325135 7 18342454864288930679
474 4 18340207393195559667
5104073 3 17967530168591234282
5486654 36 8502373360625814111
56616090 46 18333735693255534342
57724786 102 17458637734541076252
6328613 192 18261683662023389324
83771 10 8646771083944796318
9981440 41 18409448102778646835

> <PUBCHEM_SHAPE_MULTIPOLES>
418.21
12.68
2.7
0.96
0.53
0.1
-0.04
8.41
-1.09
-1.32
-0.06
-0.55
-0.21
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.864

> <PUBCHEM_SHAPE_VOLUME>
230.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$