31075
  -OEChem-04192401573D

 44 46  0     1  0  0  0  0  0999 V2000
   -0.1811    1.2392    2.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135   -0.1326    0.3887 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    2.3971   -1.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.7058    1.4861 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4376    0.0367    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -1.6545    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    0.2942    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.2751   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -1.4146    2.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    0.8309   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -2.7462   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705    1.6288   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -1.9546   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    0.5004    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -3.4551   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   -3.0561   -1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -0.2457   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    1.8765    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033    0.3769   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    2.4990   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244    3.2115   -1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555    1.7493   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    0.7283    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -0.6665    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -0.7033    3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -1.9148    3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -2.1744    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    0.1620   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    1.5369   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -3.0392    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    0.9325   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    2.2919    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934   -1.6505   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -4.3094   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -3.5985   -2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    3.0076   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741   -1.3272   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932    2.5017    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2311   -0.2100   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198    3.5688    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7206    2.5847   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    3.9377   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545    3.7642   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4944    2.2335   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  8 13  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31075

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
11 -0.15
12 0.27
13 -0.15
14 0.12
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.29
20 -0.15
21 0.27
22 -0.15
3 -0.9
30 0.15
33 0.15
34 0.15
35 0.15
36 0.36
37 0.15
38 0.15
39 0.15
4 0.2
40 0.15
44 0.15
6 -0.14
7 0.57
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 cation
1 3 donor
5 2 4 6 7 8 rings
6 14 17 18 19 20 22 rings
6 6 8 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000796300000001

> <PUBCHEM_MMFF94_ENERGY>
77.6553

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 17468199285678612676
11578080 2 16883907527529142656
11640471 11 18188479298273085060
12035759 4 17701272325545305326
12788726 201 17757266359918917346
13140716 1 17414410824639218307
13149001 5 17344344699140016904
133893 2 17983601622843692394
13583140 156 17242720988829198561
14142880 1 17098336703508518900
14713325 29 18047766067687537354
14863182 85 17701515343321972883
15163728 17 18264509371702945124
15463212 79 18194117654251382588
15475509 35 10950896738328732325
15534591 1 18042967773358280676
16945 1 18408888446885383963
17980427 23 18047721872352528400
17980427 26 17386270052744227802
21524375 3 18261669354875207968
21756936 100 17679022849328723376
22149856 69 17987509322721088593
22620623 9 17556861639466865310
23366157 5 18193838141753193815
23419403 2 17614616584313587922
23559900 14 17912912899676657095
25265897 201 17690323620874739836
26353 1 17263022259433338382
2748010 2 17629737021258998411
298252 57 18410856611548695080
394222 165 18260822687839954488
46194498 28 18120937205338400061
474 4 17749384871165177008
484985 159 15981209740099221270
531348 171 18121800571702250004
56616090 278 17898018931829994009
7288768 16 16879350232754011192
7364860 26 17200207267602783411
81228 2 16979515814890140943
9709674 26 17914036618056845551

> <PUBCHEM_SHAPE_MULTIPOLES>
436.92
7.16
3.99
2.03
2.59
0.78
0.94
-9.07
-3.49
-3.27
-2.65
-1.54
0.46
-1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.517

> <PUBCHEM_SHAPE_VOLUME>
242.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$