54750738
  -OEChem-04182420223D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.2593   -2.1657    0.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    2.5631   -0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537    0.9657    1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508    0.1180    0.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164    1.5805   -0.1983 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    0.4003   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -0.8345    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268    0.2168    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -0.8940    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    1.5524   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    0.4429   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -1.9980    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    2.8647   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    0.2115    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842   -0.7187   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -1.9401    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -0.4873   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.5200   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819   -1.3577   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    1.3750   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -2.9769    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    2.8330   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776    3.0740    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    3.6859   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -0.6655   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626   -2.8471    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338   -1.0650   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281   -2.7641   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    0.9007    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8605   -1.8033   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540   -2.1732   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933   -0.7265   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  3  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54750738

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
10 0.62
11 -0.15
12 -0.15
13 0.3
14 0.08
15 -0.15
16 -0.15
17 -0.14
18 0.49
19 0.06
2 -0.57
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
4 -0.57
5 -0.48
6 0.12
7 0.03
8 0.01
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings
6 6 7 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_CONFORMER_ID>
03436E1200000002

> <PUBCHEM_MMFF94_ENERGY>
61.9921

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.469

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060136561806407487
10967382 1 18336833078057018968
11471102 20 18335138717489846846
11680986 33 18192153904423717554
11806522 49 18413668015177659523
12236239 1 18131917066044843771
12553582 1 18336279959141248538
13140716 1 18192148416025193088
13760787 5 18187096030956288844
13862211 1 18408880716245145562
14115302 16 17822304499868155910
14251717 144 18409166627558699294
14576447 43 18342450491205400671
14911166 2 18334298682116674134
15196674 1 18337674105472834464
15475509 35 14476700614318024445
15536298 74 18271805752397400136
15848700 24 18410008823759338438
15848702 151 18129668499645531655
16945 1 18335430079750460592
17357779 13 18040426677290216013
17862501 102 18202282493943486651
18186145 218 17530960298396769979
18222031 100 18341888572080981886
200 152 18343581850236981979
20612939 158 18335982060257239885
20645477 70 18261109733310132513
21029758 11 18410573972614988288
21267235 1 18338807727778718350
21634736 98 18341609377494587358
221357 26 18262502746535354605
221490 88 18191028004817983867
2334 1 17832434463898623088
23402539 116 18341888554695397550
23557571 272 15123244195147840137
23559900 14 18338234985484140856
2748010 2 17975709599305210584
2871803 45 18261671484962604862
29717793 49 18060414738353515919
3286 77 17704346671736234128
34934 24 18337669832296990018
5104073 3 18412263895942549665
602551 16 15553874611330222167
7364860 26 18340769346885711152
7471813 234 18130497604664883701
77492 1 18060427932287437377
9981440 41 17404852039286910776

> <PUBCHEM_SHAPE_MULTIPOLES>
362.55
8.86
2.51
0.85
7.09
1.1
0.01
-3.75
1.75
-1.8
0.17
0.72
-0.04
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.508

> <PUBCHEM_SHAPE_VOLUME>
198.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$