59974259
  -OEChem-04192420283D

 40 42  0     0  0  0  0  0  0999 V2000
   -0.7011   -2.2511    0.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -0.7172    1.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.1426    1.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    0.8835   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.4880    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959    0.6129   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -0.7534   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    1.4284   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -1.3091    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    1.2974    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    1.7443    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -1.0617    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -0.1528    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8991    1.2289   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942   -1.6421   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519    2.2080    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -0.0268    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    0.8715    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982   -1.0933   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242    0.7032   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265   -1.2617   -1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -0.3634   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498    2.4946   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976   -2.3747    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    2.7994   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2687    0.7898   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446    1.0886   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053    2.3076   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4725   -1.3285    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0957   -1.6271   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4487   -2.6839   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    2.0211   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    3.2346    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    2.3047    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    0.6076    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568    1.7068    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -1.8122   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519    1.4027   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -2.0920   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7680   -0.4944   -1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  3  0  0  0
  3 17  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59974259

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.12
11 -0.18
12 0.48
13 0.44
14 0.14
15 0.14
16 0.14
17 0.1
18 -0.15
19 -0.15
2 -0.49
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
3 -0.46
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 0.03
40 0.15
5 0.09
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
6 17 18 19 20 21 22 rings
6 4 5 10 11 12 13 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
117

> <PUBCHEM_CONFORMER_ID>
0393227300000001

> <PUBCHEM_MMFF94_ENERGY>
88.713

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261109639047841692
10554248 39 17316170594732166975
12011746 2 18413388726344473564
12236239 1 17313099748390607538
12390115 104 18196373620358035481
12516196 113 17989205962607243464
12596602 18 12679458677764760078
12670543 26 18411981325691116447
12788726 201 18340204081554768136
12954195 1 18129105528275497449
13288520 33 18272089413976532141
13402501 40 18343867718817745054
13533116 47 17417531431532326712
13631057 29 15792588507574887315
13668630 136 16271928220390118244
14528608 73 18113899364336317460
14573314 32 18342176656943497164
14790565 3 17476082328646356145
15048467 5 17095521781794890965
15099037 51 18410855477318587011
15183329 4 18342459201177166818
15196674 1 18335976502326790259
15348495 7 8286188449155088804
15475509 8 18199761253762704553
15575132 122 17313381180533846397
15788980 27 15267342924929979793
17349148 13 13038906663518986345
17870717 6 18413112745005454975
200 152 16988847159599916938
20645477 70 17703799094130466414
20871999 31 18410579448671897432
21033650 10 17678754340641774548
21150785 3 15430312569039008139
21267235 1 18337674222112340659
21279426 13 18339078181489110909
21285901 2 18200315416450012956
21637258 2 15841544146135823822
22061861 79 17704073980094250806
22122407 14 14851896811239873549
221357 26 18343017796097365353
2215653 11 18202275892721314141
22393880 68 18335972130356141781
2297311 6 18341897398570883173
23402539 116 18409725170780580183
23559900 14 18342731966045221136
2838139 119 15574713599276490174
2871803 45 18342181042706635838
3004659 81 18187363174181501610
335352 9 18410569592555422765
3472631 163 17604159215753684894
34797466 226 18341900735565417028
350125 39 18334292068252484773
351380 3 14405185054111797118
3759504 43 17240488030430763355
4340502 62 15140963919998431433
465052 167 15913330217063559948
4990 188 18342173358445504568
5283173 99 18338517443687024684
53794403 172 17824270516969620764
542803 24 16515402962684762005
59755656 215 18410570674359757911
9709674 26 18267301130383067074

> <PUBCHEM_SHAPE_MULTIPOLES>
436.92
14.37
1.96
1.05
4.11
0.11
-0.11
-1.55
-6.12
-0.99
0.07
0.74
-0.16
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.376

> <PUBCHEM_SHAPE_VOLUME>
237.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$