113007
 OpenBabel05082101313D

 41 40  0  0  0  0  0  0  0  0999 V2000
    2.5155   -0.2292    0.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891    1.4158   -0.8410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -2.1741   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -1.8978    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -1.0348   -1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243   -1.7256    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6799    0.2669   -1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -1.4221    1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    0.1561   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -1.2777    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528    1.4773   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    1.9940    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9201   -0.0649    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046    1.0669   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753    2.1880    1.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494    1.2610   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -3.0787   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -2.4140   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -1.0317    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -2.7495    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -1.3128   -2.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.8818   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -2.6373   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.9103   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    0.6084   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    1.0373   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -2.2169    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -0.4875    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374   -0.1931   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -0.5869   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -1.0514    2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -2.2183    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    2.2277   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149    1.3280   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    2.2841    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -0.9996    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647    0.1615    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441    1.9923   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217    0.8522   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932    2.5924    2.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165    1.9477    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
113007

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
138
418
326
105
300
88
201
351
433
129
227
2
168
12
205
34
228
8
106
22
19
507
43
390
448
497
260
6
455
429
211
7
371
315
343
77
78
29
540
145
15
191
163
164
25
206
48
419
267
47
249
244
253
40
139
513
32
65
4
285
62
83
387
366
101
162
161
21
20
16
242
243
226
5
23
13
414
181
182
136
124
60
87
346
24

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.28
11 0.14
12 -0.29
13 0.28
14 0.2
15 -0.3
16 0.36
2 -0.56
35 0.15
40 0.15
41 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 15 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0001B96F0000008A

>  <PUBCHEM_MMFF94_ENERGY>
10.5401

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10730089 88 15554444081212712625
10803635 8 17131834296111894502
12390115 104 18114470036588572786
13828863 39 18261967266865801465
13887833 79 16917348125758211908
13994607 96 18412548700241529323
14123260 362 18412255130230906299
14187579 7 17987230221574396592
14251740 79 13758085052169551243
14251752 14 17846781785076465774
14251757 5 17775569740570119705
14251764 38 18051403274070610632
14848178 5 11095876064690554980
15003188 33 17702956825004631790
15163728 17 18342746199661668838
15342168 16 18264478500068416647
16120349 67 17487916531082623609
18785283 64 18121213174035791611
20621476 91 14129069131371661353
21095123 145 7853576782863044404
23198884 109 18131633395728064732
23402655 69 18410291432892375218
23590187 138 18114453509327389022
312425 83 16271060757213569512
328310 18 18130516318058899968
38570 142 18334868177663655402
76465 3 10159693616265988255

>  <PUBCHEM_SHAPE_MULTIPOLES>
318.42
13.86
2.63
1.83
17.8
0.02
-0.26
-13.03
2.91
-2
-0.57
-1.14
0.08
-3.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
582.284

>  <PUBCHEM_SHAPE_VOLUME>
199.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
