54677759
  -OEChem-04182408223D

 44 48  0     0  0  0  0  0  0999 V2000
   -0.7293   -1.6505    1.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    3.1388    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -0.3399    0.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -1.2460    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -0.5618   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -2.7204    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.2421   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    0.9103    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    0.8156   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -3.3373    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -2.7610   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    2.0975    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -0.5278    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    0.7371    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    1.9991   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531    1.9499    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    3.2646   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    3.2141   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    0.4841    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -0.1317    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550    0.6555   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -1.4913    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760    0.0832   -1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -2.0637   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821   -1.2764   -1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -3.1700   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -2.9539    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   -0.8377   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052   -1.0436    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462   -3.1479    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -4.4250    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -2.9782   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -3.2548   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    1.9820   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    4.2266   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    4.1325   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362    1.3964    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -0.1613    2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    2.9657    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    1.7166   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -2.1176    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775    0.6963   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074   -3.1218   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219   -1.7220   -2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 39  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54677759

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
12 0.03
13 0.56
14 -0.12
15 -0.15
16 0.05
17 -0.15
18 -0.15
19 0.28
2 -0.53
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 0.29
34 0.15
35 0.15
36 0.15
39 0.45
4 -0.33
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.18
6 0.18
7 0.18
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
5 3 4 5 8 9 rings
6 20 21 22 23 24 25 rings
6 3 8 12 13 14 16 rings
6 4 5 6 7 10 11 rings
6 8 9 12 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
034250FF00000001

> <PUBCHEM_MMFF94_ENERGY>
59.5303

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.832

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17168963713166035069
10622 236 18058713772296435087
10693767 8 18201166516055001750
10967382 1 18336284383300493824
11387372 6 12022301313629309052
12553582 1 18192162511654548266
12892183 10 10087638243437951743
13009979 54 17917160394134762371
13140716 1 18122363512395505200
13911987 19 17830752202007346205
13944108 23 16167750280213501461
1454969 45 18409729552839465230
14767858 380 18263667133765469134
16945 1 18264227901305992688
17349148 13 18409442622336599248
17357779 13 18041565736823794484
17492 89 18411705400139875339
20645477 70 18261958547617693977
20775438 99 17981013596164297815
21634736 98 18411419496766610611
221357 26 18335692841797314519
221490 88 18335710489190426515
22393880 68 18041549309038279655
23114952 82 18260257582024245485
23379529 103 18202007607373450751
235170 7 17822560733522307503
23559900 14 18409447007577102216
238 59 18265337385414871266
24771293 8 18342742906418427344
25147074 1 18131084718520752009
266924 87 18408610283365907692
2748010 2 17831604306623242328
3004659 81 18341323419083728895
4280585 95 18264759966049536882
46194498 28 17750513069548903829
463206 1 18342174526809107999
5281201 14 18333448768292113127
59682541 52 18267843117608666495
6669772 16 17483104234738800544
7471813 234 18340483374814107748
9709674 26 18335146418160779291

> <PUBCHEM_SHAPE_MULTIPOLES>
497.77
9.62
4.03
1.19
8.15
0.74
0.11
-5.77
4.41
-4.36
0.15
1.1
-0.06
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1126.187

> <PUBCHEM_SHAPE_VOLUME>
259.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$