60160486
  -OEChem-04192403183D

 37 39  0     1  0  0  0  0  0999 V2000
   -2.8801    0.9278    0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    2.2135   -1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -2.0426    0.8233 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.2722    0.2866   -1.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.1538    0.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1555   -1.2841    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -0.7476   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    0.2238    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990   -2.0224   -1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -2.9162   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   -1.1265    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -1.3707    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    2.0652   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -0.3904    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853    3.1232    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332    0.7486    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904   -0.5736   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    1.6570    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182    1.3822   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704   -0.9212    2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903   -1.8516    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684   -0.9952   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -0.0188   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941    0.9159    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311    0.6654   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -2.6040   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.7096   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -3.5598   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   -3.5747   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -2.3873    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128    2.7699    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    4.0223   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    3.3754    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    0.9408    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -1.4419   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    2.5504    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117    2.0588   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  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 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  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 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60160486

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
4
20
17
26
21
15
22
18
13
2
3
14
16
25
11
9
27
6
8
28
12
10
5
7
23
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.37
11 -0.04
12 -0.18
13 0.66
14 0.03
15 0.06
16 -0.15
17 0.16
18 -0.15
19 0.16
2 -0.57
3 -0.84
30 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.62
5 0.28
6 0.37
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0395F9E600000001

> <PUBCHEM_MMFF94_ENERGY>
74.5872

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18262509415923167508
10608611 8 18341051925616035704
10670039 82 17901393617375706004
11615756 256 18187655729778171100
11640471 11 17749933523367213482
11715629 250 18341610460269061184
11759241 127 17626654252705650732
12173636 292 18408041822863489327
122479 349 18335985268212655545
12788726 201 18267286785704455891
13764800 53 18041002864084826050
14123250 116 18340195332637735885
14142880 1 18186794794824707981
15534591 1 18408885101269163011
16945 1 18337664329758374211
17134986 127 18196648488977881119
1741750 31 18410009897105705664
18186145 218 18060138700161940456
18785283 64 17905052456431777667
20645477 56 18272093833070625138
21524375 3 18191579749174946931
21860390 5 16608265211091590293
21864079 5 18261113006376321160
22182937 141 18410581669043623097
22620623 9 17202741801134569669
23227448 37 18339081600357236757
23419403 2 13031948915716491179
23557571 272 18120933068984148090
23559900 14 18130509644391728658
238 59 17179646322701071757
25 1 18195809561547872361
26353 1 17123912456377584071
2637199 183 18124322609718501552
4028521 119 18335972151345480503
474 4 18051129194847780761
5161694 15 18059866034600867318
5939293 188 16894537374234868953
7399639 24 17627221600784470890
7615 1 18043506426666203074
7808743 9 18261118499761058972
7832392 63 18408044000812737532
81228 2 18264198287368907931

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
7.38
3.11
1.24
7.01
0.81
-0.18
5.14
-1.11
-3.41
-0.25
-0.07
-0.31
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.262

> <PUBCHEM_SHAPE_VOLUME>
202.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$