300414
  -OEChem-04232416223D

 36 36  0     1  0  0  0  0  0999 V2000
   -2.1131    0.9239    0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -2.5585    0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -1.2292   -2.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.6706    2.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841    2.0801   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -1.7453    0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    2.4209   -0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -0.0513    0.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718    0.3296    0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    1.7343   -0.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -0.8552    0.9134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0715   -1.5555   -0.2993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8376   -0.5493   -1.1682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8153    0.2784   -0.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5033   -0.0057    1.6408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4922    1.3672   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777   -0.5711    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675   -0.0764   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -0.6075   -1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -1.6062    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -2.0691   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.1259   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -0.3592    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -0.6416    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    0.9568   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    2.0849   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    0.8887    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -3.1963    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -1.7420   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    0.9245    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0598    1.4548   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351    0.7524    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -0.8725    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -1.4607   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855    0.1606   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950   -0.9363   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
300414

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
177
552
384
450
244
14
117
206
334
286
18
58
558
238
389
499
40
294
461
81
168
223
150
1
418
104
255
572
6
503
268
174
37
26
519
28
52
350
569
132
247
394
327
401
228
105
481
92
511
281
42
13
476
575
97
555
195
173
453
424
422
414
227
362
137
197
123
5
336
266
128
171
111
57
22
170
576
23
367
439
262
529
494
44
131
337
302
19
468
382
39
60
77
301
276
371
154
264
472
157
194
581
400
89
536
7
11
477
2
55
426
175
20
75
312
277
63
4
269
31
531
27
464
25
21
41
12
388
121

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 -0.02
11 0.3
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
17 0.69
18 0.3
2 -0.68
27 0.37
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.16
8 -0.73
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 8 donor
6 1 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0004957E00000003

> <PUBCHEM_MMFF94_ENERGY>
37.3413

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.959

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 17131545137264383743
11315181 36 17489586758513077298
12173636 292 18335415820169076151
12363563 72 15267337431461105640
12491281 212 18040989644222928895
12892183 10 11602821263711621429
13764800 53 14490459855609674423
14115302 16 17774993562085277550
15295992 7 17603587430631009992
16752209 62 17131265736593398755
18186145 218 18413102840436349704
19862831 5 18131350812976826026
19868273 293 18201146681357606903
19930381 70 17253713188450222557
200 152 11527937946238433811
20645476 183 18341605997677150215
20653085 51 18333446538924491987
20671657 53 15554152753401624609
21475661 188 17168978968500039189
23227448 37 18336265738314770517
23402539 116 16486695762134815465
23559900 14 16917053465785914210
25 1 17822287951327359914
27216 239 17314517134779942424
2748010 2 16985712555192041947
59027123 10 18413386557755488356
74978 22 18409450301922740354
7832392 63 18334571356499861948
81228 2 15841555145847853763

> <PUBCHEM_SHAPE_MULTIPOLES>
334.98
8.03
2.07
1.73
6.08
0.27
0.43
3.3
-3.48
-0.45
-0.34
-0.94
-0.11
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.697

> <PUBCHEM_SHAPE_VOLUME>
195.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$