25904
  -OEChem-05052416283D

 49 50  0     0  0  0  0  0  0999 V2000
   -4.7276    2.7744   -0.1192 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -0.7834    0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    1.5132   -0.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -1.4042    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205   -2.1481    1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -2.4085   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -3.2670    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801   -3.5191   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -4.2394    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762   -0.3452    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -0.0564   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    0.6443    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -0.3715   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.5915   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    1.6093    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162    0.5933   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    2.5507   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213    2.1253   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868    1.5839   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443    3.4798    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    1.0773   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196   -2.5748    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -1.4633    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -1.9641   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -2.9121   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -2.8358    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925   -3.8111    2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -4.2430   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -3.1041   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -4.9867    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -4.7826    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785    0.6613   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -0.7398   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    0.6927    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -1.1097   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    1.0913   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -0.2293   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    2.3776    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382    0.5624   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562    2.1240   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117    3.1333   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    2.7401    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    2.7726   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    2.9255    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    4.1771    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    4.0926    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    0.5667   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    0.3304    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708    1.5568    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25904

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.14
11 0.28
12 -0.15
13 -0.15
14 0.27
15 -0.15
16 -0.15
17 0.27
18 0.27
19 0.18
2 -0.56
3 -0.81
34 0.15
35 0.15
38 0.15
39 0.15
4 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

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

> <PUBCHEM_CONFORMER_ID>
0000653000000004

> <PUBCHEM_MMFF94_ENERGY>
52.1765

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12035758 1 17329427762778951907
12643181 29 18409176515881755118
12788726 201 17903908208382584954
13004483 165 17476638054353729806
13134695 92 17686620143478747471
13140716 1 18335989670680981234
14178000 15 17762335817023354061
14223421 5 17475231783429434064
14251757 5 18266200472838436572
15420108 30 18197760146683668487
17980427 23 17838300070511957987
1813 80 17476357197873337423
19765921 60 18412544301831118417
21041028 32 17472703524843906639
21304303 282 17690796410599680869
21344244 78 17835222464620103409
21524375 3 18408322215539765231
21731228 192 18335712670827753122
22907989 373 17686072985871959333
23419403 2 16887006994868221882
23557571 272 17547013386894707356
23558518 356 18050279568400977892
23728640 28 18265050426245316122
3084891 72 18412267220727660568
3091708 16 9119787574704380650
3187 122 16683135965679616569
3380486 145 17186725455254479507
474 4 18338796702264892627
532947 4 18268718225448108950
5845 1 9871481871782568487
5895379 119 16693017813670728993
7364860 26 18194402182554130487
7471813 234 17690832368435388221
81228 2 17686637035384662251
84936 182 18339078181700477441
90316 7 17472717191308971474
9709674 26 17838332239764504368
9981440 41 18410008849249652355

> <PUBCHEM_SHAPE_MULTIPOLES>
423.19
6.7
5.21
1.33
1.09
3.47
0.15
-8.67
-0.9
-2.57
1.25
0.07
0.57
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.69

> <PUBCHEM_SHAPE_VOLUME>
250

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$