5057430
  -OEChem-06042102433D

 45 46  0     1  0  0  0  0  0999 V2000
    0.2194   -0.8021    1.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618    2.2041   -0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    3.7750    0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580   -1.6171    0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778    1.1881   -0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885    0.2941   -0.3538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -3.0623   -0.1232 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145    1.5778    0.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4573   -2.0415   -0.2793 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9110    2.0363   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -2.5510    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -0.8061    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    1.0588   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.5498    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    2.6284   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888    1.1884    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    0.0499   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -0.6285    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -1.5727   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390    0.2853    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -0.8531   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587    0.2958    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7373   -0.6485   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339   -0.7355   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665    0.2857   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    1.4957    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -1.8223   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    3.0195   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    2.1946   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -2.8106    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -3.4864   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.2221   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -2.7530   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -3.9161   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    1.9787    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -0.0502   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078   -0.6152    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -2.2948   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    0.3873    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -1.6464   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331    1.0203    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3588   -0.6661   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    2.9126   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6467   -1.3876    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322    1.0373   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 43  1  0  0  0  0
  3 15  2  0  0  0  0
  4 24  1  0  0  0  0
  4 44  1  0  0  0  0
  5 25  1  0  0  0  0
  5 45  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  2  0  0  0  0
 19 38  1  0  0  0  0
 20 24  2  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5057430

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
83
10
101
95
353
76
204
277
36
403
103
66
30
313
290
39
228
126
51
401
94
4
222
321
159
226
65
155
299
93
309
40
246
545
143
215
130
486
358
50
62
242
27
361
515
170
310
248
3
29
53
409
11
72
526
365
424
233
141
104
174
171
547
350
5
375
183
15
490
257
135
381
303
182
35
78
12
489
7
86
9
49
71
144
386
392
43
56
283
88
60
63
129
81
112
142
449
190
237
121
107
472
188
38
99
164
117
48
485
91
14
97
79
32
238
52
85
231
41
286
340
317
240
119
46
19
18
34
487
162
312
23
89
376
47
393
16
82
245
284
8
13
453
258
17
73
31
106
22
55
2
148
498
114

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 0.14
11 0.14
12 0.57
13 -0.14
14 -0.14
15 0.66
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.08
25 0.08
3 -0.57
32 0.37
33 0.36
34 0.36
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.15
42 0.15
43 0.5
44 0.45
45 0.45
5 -0.53
6 -0.73
7 -0.99
8 0.36
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 cation
1 7 donor
3 2 3 15 anion
6 13 16 17 20 21 24 rings
6 14 18 19 22 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
004D2B9600000001

> <PUBCHEM_MMFF94_ENERGY>
54.7991

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.882

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18044664337407803808
11646440 116 18343033198504074161
116883 192 18411990165282710724
12553582 1 18266761227809614550
12760667 363 18410572860397709254
12788726 201 18338814350776557476
13402501 40 18412262826432382181
13583140 156 14908178655302459422
14955137 171 18336842986615052289
15099037 51 18408323315019874303
15183329 4 18410011039540781935
15420108 30 17552657854121234121
1601671 61 18334853917955416851
16752209 62 18187079542645619280
17093844 170 18412265034509750398
17349148 13 17845669155938248018
17492 89 17908141323728155967
20511986 3 17560505283736668342
20775438 99 16475959345340387479
21279426 13 18408881811155318607
23402539 116 18343580750340141551
23559900 14 18340774848886393604
23566358 2 18192992612794654783
3004659 81 18186804703730815852
335352 9 18409167709953677375
3680242 22 18335141955668425851
460360 51 18117287071072136689
59755656 215 18337392626032592166
633830 44 17604710104668967491
7226269 152 18334012800313581100

> <PUBCHEM_SHAPE_MULTIPOLES>
475.18
11.97
3.13
1.13
2.11
1.14
0.07
-2.08
-0.59
-0.34
-0.07
-0.05
-0.13
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.847

> <PUBCHEM_SHAPE_VOLUME>
264.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
