60809
  -OEChem-05052420263D

 42 43  0     1  0  0  0  0  0999 V2000
    1.3623   -3.6037   -0.0425 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -0.4982   -0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    1.5806    0.6890 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.4883   -2.3649   -0.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -2.7148    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    2.4253   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    0.1842    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    2.4652   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    0.0557   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    1.1204   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502   -0.1838    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.2430    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    0.9901    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -1.2506   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881    1.6487    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -0.9587    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946    0.5649    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -1.4598   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7325    1.7564    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    3.4521   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020    2.0550   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -0.2863   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -0.3621    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835    3.1437   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    2.8699   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    1.0566   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909   -0.8793   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922   -0.7338    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    0.8139   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255    0.9222    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0837    1.6976    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2008    1.5268   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7511    2.6767    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988    1.3014    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6207    1.0406    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -1.5117    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -1.6070   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9475    0.0789    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0440   -0.1694   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6260    2.2415   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5268    2.4988    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7724    1.4321    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60809

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
323
413
398
328
22
598
302
65
548
490
137
109
101
5
2
294
159
158
355
179
532
4
507
16
31
422
346
96
10
317
55
235
431
547
34
116
219
25
17
467
278
255
66
351
415
569
433
59
322
324
21
35
262
464
60
192
155
93
386
498
264
205
27
552
41
183
121
216
3
274
11
613
115
403
314
23
18
538
512
36
140
254
545
165
305
583
13
576
508
337
149
341
134
151
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.44
10 -0.29
14 0.24
15 0.27
16 0.28
18 0.35
2 -0.34
26 0.15
3 -0.81
4 -0.51
5 -0.51
6 0.27
7 0.41
8 0.14
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 19 hydrophobe
1 3 cation
1 4 acceptor
4 11 12 13 17 hydrophobe
5 1 4 5 14 18 rings
6 3 6 7 8 9 10 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000ED8900000001

> <PUBCHEM_MMFF94_ENERGY>
24.2936

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17761775066078383894
10595046 47 18343017767124110647
10835480 77 18335699400608306381
11724838 91 18335699486053653263
12107183 9 18335408115693904296
12403259 118 18116151266981298163
12403259 327 16371008554569439960
12633257 1 16878222068787012513
12730499 353 18336839627824422123
12769317 202 18340758295687003649
13955234 65 18264773160358135451
14123256 34 8142090883610123217
14170010 4 18342176614337157090
14251764 30 10737546311925952768
14251764 75 18044664340885444885
14461889 52 18260837038096220011
15183329 4 10015593783810908907
15342168 16 18335424611982702189
15420108 30 18340472470103893294
15475509 35 16299219112899531354
17810953 82 18409168822250298228
17844677 252 18194691372067538601
19427546 62 18409169913710340827
1979834 28 18187374220510164149
20157964 124 18410294679998316797
20554085 129 17774426274758285130
20715895 44 18410292523276316769
21049683 271 18118695327078899846
21403212 168 18341323440858979690
21452121 103 18335419041352064083
22950370 63 9150911488985143709
23532345 1 18409173194996302619
23559900 14 18336268929771429139
270888 7 18340205322795138680
335352 9 18410295805179872830
3472631 163 17774720969322922981
351380 3 7997974565957835937
42630746 31 18411983537857892663
445580 126 18341608205453812409
474 4 18409733967163869523
5385378 56 18410008810748050506
59682541 52 17060073527232294268
77188 2 17762902069907645382
8272917 22 18411422778374878111

> <PUBCHEM_SHAPE_MULTIPOLES>
374.05
15.03
3.48
0.81
33.88
2.39
0.04
-13.72
3.14
-3.85
-0.32
-0.72
-0.33
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.047

> <PUBCHEM_SHAPE_VOLUME>
225.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$