60160483
  -OEChem-05092412033D

 37 39  0     1  0  0  0  0  0999 V2000
   -2.8703    0.9404    0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    2.2208   -1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -2.0425    0.8200 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.4552    1.4356   -0.3505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -0.1464    0.2042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1568   -1.2764    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071   -0.7373   -1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.2214    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -2.0171   -1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -2.9135   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842   -1.1330    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969   -1.3857    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162    2.0772   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -0.4121    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    3.1411    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768   -0.6206   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279    0.7191    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.3246   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    1.6044    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -0.9146    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955   -1.8379    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790   -0.9779   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820   -0.0089   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    0.9123    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    0.6609   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -2.5948   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753   -1.7101   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -3.5517   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -3.5773   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -2.4047    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930    2.7944    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    4.0395   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    3.3916    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -1.4909   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150    0.9150    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.2087   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146    2.5006    1.2952 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 18  2  0  0  0  0
  4 19  1  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  2  0  0  0  0
 14 17  1  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  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60160483

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
2
11
8
13
9
10
7
3
4
6
5

> <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 -0.15
18 0.16
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>
0395F9E300000001

> <PUBCHEM_MMFF94_ENERGY>
74.6858

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18262509402969680868
10608611 8 18340770446349613000
10670039 82 17901394716897863852
11640471 11 17749933523356670458
11715629 250 18341611559775394704
11759241 127 17626654248400120940
12173636 292 18407761447387882927
122479 349 18335986363429309513
12788726 201 18267568260670617035
13764800 53 18041284339061543202
14142880 1 18186794794814151989
15534591 1 18408885096979463955
16945 1 18337664325473962899
17134986 127 18196368109212569199
1741750 31 18410009897110973904
18186145 218 18060138695856404160
18785283 64 17905053551648444627
18981168 100 17241318067310078614
20645477 56 18272093828775670826
21524375 3 18191579749185502923
21860390 5 16536207612758695069
21864079 5 18260831531404885224
22182937 141 18410582764249721073
22620623 9 17202741796844877125
23227448 37 18338801220597180101
23419403 2 12744001122637894619
23557571 272 18120651589712483138
23559900 14 18130509640070491450
25 1 18195528082286724419
26353 1 17124195030865941999
2637199 183 18124605179896054936
4028521 119 18335973246572703487
474 4 18051129190547538689
5161694 15 18059866030300638254
5939293 188 16894256998764504809
7399639 24 17627221596478973570
7615 1 18043224947399806362
7808743 9 18260838120000995860
7832392 63 18407762521546301884
81228 2 18264479762345631571

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
7.35
3.1
1.25
6.78
0.74
-0.19
5.16
-1.14
-3.37
-0.25
-0.05
-0.3
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.5

> <PUBCHEM_SHAPE_VOLUME>
202.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$