109467
 OpenBabel05082101313D

 45 45  0  0  1  0  0  0  0  0999 V2000
   -1.2891   -0.7935    0.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -3.0067    1.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493   -2.1278   -1.9731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    0.9186   -0.4772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9189    1.1994   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    0.3426    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    2.0966   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -0.0293   -1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -0.9834    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    2.2763   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    2.9070    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -1.8916    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    3.0494   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    3.5429    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942   -1.5621    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -1.6873   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -1.1320    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655   -1.3701   -1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891   -0.8149    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -0.9341   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    1.8646   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    1.7304   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890    0.2834   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259    0.1916    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.0747    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    3.0777    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    1.6790    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    0.4539   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733   -0.9544   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0477   -0.2927   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   -1.3002    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -1.7647    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    1.8456   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    2.5589   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    2.5942    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    4.1064   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    4.6042    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    3.4875    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    3.0568    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -1.0353    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -1.4574   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006   -0.4734    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962   -0.6855   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -2.3502   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -2.2018   -2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  1  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109467

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
51
197
137
118
262
538
16
351
223
239
330
148
14
114
23
13
11
447
212
102
78
5
254
386
75
97
27
82
50
178
501
151
112
456
2
324
221
507
93
79
4
21
172
71
22
63
39
69
232
484
532
53
169
467
301
171
6
138
444
96
17
296
304
30
369
175
15
66
186
423
37
174
319
241
255
184
65
91
342
121
85
182
247
387
55
536
12
3
127
180
74
300
99
158
181
111
339
357
485
413
52
76
162
442
509
132
273
544
292
145
542

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 -0.29
11 -0.28
12 0.63
13 0.14
14 0.14
15 0.09
16 0.1
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
3 -0.9
33 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.4
45 0.4
7 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 8 hydrophobe
3 11 13 14 hydrophobe
5 4 5 6 7 10 hydrophobe
6 15 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0001AB9B00000033

>  <PUBCHEM_MMFF94_ENERGY>
57.951

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

>  <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 16879885647133800646
12035759 4 17338147945952863583
12596599 1 18059855017809325341
13140716 1 18261402169491691505
14251751 93 17834682973630573336
17492 54 18261682510470870740
20600515 1 18117017510540492438
20645477 70 18339348739181753541
20691752 17 17241049928570435721
20715895 44 16232500592844573181
20905425 154 18048334519293234598
21141583 151 18265625277426195566
22182313 1 17968937643060614971
23402539 116 18268140951430433206
23419403 2 17613208217466506384
23557571 272 17909255884772871074
23566358 2 18120361323344003783
238 59 18197198442566428589
2748010 2 18115311206223228993
3524813 1 18186527608882437708
5939293 188 18410295813205350208
6287921 2 17846778494440465925
70251023 43 17478042758120929767
81228 2 17620197533374151193
9862522 239 17907287007656860800

>  <PUBCHEM_SHAPE_MULTIPOLES>
394.87
5.69
4.09
1.56
3
3.19
0.2
-0.17
0.89
-2.53
-0.6
0.12
-0.53
0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
793.702

>  <PUBCHEM_SHAPE_VOLUME>
231.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
