657237
  -OEChem-04262418303D

 32 34  0     1  0  0  0  0  0999 V2000
   -1.7830    3.0489   -0.3767 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    0.1067    1.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -0.4780   -1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549   -1.4068    0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    2.8277    0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -1.2726    0.3523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -2.2411    0.3470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664    1.0375   -0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    1.2553   -0.2219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653   -0.6211   -0.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   -1.2001   -0.8918 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3398   -1.1409    0.4372 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3731   -0.4771   -0.5469 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9345    0.5710    0.4779 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6782    1.9411   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -0.2692    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -2.4379    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584   -0.8899    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.0757   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    1.7223   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -2.2325   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923   -1.9322    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -0.0447   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    0.6644    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    1.9089   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    2.3364   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -0.4994   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571   -0.9196    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -3.3938    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    3.6944    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -1.6141    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569   -0.0087   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
657237

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
14
13
7
15
2
9
16
4
8
5
10
12
11
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.19
10 -0.9
11 0.28
12 0.54
13 0.28
14 0.28
15 0.28
16 0.11
17 0.04
18 0.23
19 0.41
2 -0.56
20 0.81
27 0.4
28 0.4
29 0.15
3 -0.68
30 0.4
31 0.4
32 0.4
4 -0.68
5 -0.68
6 0.05
7 -0.57
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 cation
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
3 6 7 17 cation
3 6 8 16 cation
3 8 9 20 cation
5 2 11 12 13 14 rings
5 6 7 16 17 18 rings
6 8 9 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
000A075500000003

> <PUBCHEM_MMFF94_ENERGY>
45.6529

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18262518207710646925
10608611 8 18411980299410217008
10967382 1 18337389460636290097
11132069 177 18341606083333454825
11615756 56 18412262817837140148
12403259 226 18337669719915547486
12403260 363 18410284783570954903
12633257 1 18412830166021806224
13134695 92 17274816914344194978
13140716 1 18337398248202824531
13764800 53 18041010548087410131
13897977 150 18268989967453608409
14790565 3 18410300194826651833
15196674 1 18409729564706469881
15219456 202 18270684289260430522
15375462 6 18194966472753723302
15536298 74 18341049713164591537
15775835 57 18042691602328564016
16945 1 18409159996066046787
17802600 8 18409727344128990216
17804303 29 18336551534102453278
18186145 218 18271248205570697043
200 152 17132113519961427359
20233049 118 18262237690923002298
20510252 161 18412263909191662137
20905425 154 18267872872382820404
21501502 16 18341053024842735642
21524375 3 18188210875501708795
21618674 68 18342175596176362853
22802520 49 18341341066697984386
23114952 82 18058751163980221350
2334 1 18120939674522302811
23402539 116 18411972542673218759
23419403 2 16529722186166001231
23557571 272 18123201352745210838
23559900 14 18411980278225764586
2748010 2 18193843862522817099
3286 77 18335416842460729558
351380 180 18412258424091079103
4028521 119 18334850606904799551
44154327 71 18118406369530479532
5262128 65 17845950510782403676
69090 78 18343862225554722711
7364860 26 18341894134343029776
81228 2 18188497994181231315
9709674 26 18341899584140057614
9981440 41 17247255705568975380

> <PUBCHEM_SHAPE_MULTIPOLES>
355.93
6.66
2.73
0.92
0.97
1.37
0.23
0.04
0.26
0.12
-0.28
-0.53
-0.06
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.376

> <PUBCHEM_SHAPE_VOLUME>
195.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$