6437544
 OpenBabel05082101313D

 45 44  0  0  0  0  0  0  0  0999 V2000
   -3.7138    0.9713    0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811    1.1218   -0.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -0.1833   -2.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    0.7981   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121   -1.5335   -1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949    0.3534   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -1.4201   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106    1.3449    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -2.7613    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.8959    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -2.6353    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591    1.8598    2.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027   -2.0713    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -0.9747    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -0.3607    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558    1.6022   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    2.9928   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.3509   -3.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    0.2729   -2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    1.7365   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.0565   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -2.1724   -2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074   -2.0442   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456   -0.6131   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    0.2012   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -0.7441    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -0.9717   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    2.3359   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    1.4401    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -3.1905    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -3.4663   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586   -0.1035    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    0.8260    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -3.6305    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -2.0247    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    2.8635    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    1.5202    2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    1.9264    2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -2.6019   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -0.4590    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550   -0.3617    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291   -0.9640   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394    2.9543   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092    3.5660    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    3.4868   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  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  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437544

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
100
31
51
4
10
479
88
29
312
16
165
132
77
336
13
486
224
115
76
484
7
138
85
292
37
193
198
443
213
227
63
458
3
140
15
278
20
43
244
498
52
323
376
133
231
493
48
406
50
223
105
172
294
42
44
516
390
91
139
27
397
25
251
153
64
375
169
23
185
54
159
176
235
408
35
8
124
470
267
2
112
415
463
377
17
57
519
101
280
338
358
178
49
378
371
355
512
40
503

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 0.14
13 -0.29
14 -0.29
15 0.42
16 0.66
17 0.06
2 -0.57
39 0.15
40 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00623AA80000001F

>  <PUBCHEM_MMFF94_ENERGY>
4.1188

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 9943508714165848073
12633257 1 17676209099708287492
13103583 49 16805603732983976938
13257819 101 18060134379883730700
14187579 7 17559404548091063129
14251732 17 18410855469187562418
14251740 57 8934126245052350357
14251764 30 11169907278027225040
14251764 38 18268146654830575869
14647877 103 18267867371374259144
14951699 99 18190462856390186604
14957384 54 18129094701348265938
193927 3 8214144023318500671
19752476 56 18126575517986995049
19782 4 18271817838414505934
20765182 33 17240752944308674040
212916 134 18260272957558843427
21304253 13 17829039914890440722
21304303 282 18269542996218108695
22765269 38 17846215583558488168
445580 182 18042390482947142328
9981440 41 18114188527653077171

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
14.69
3.3
1.85
3.97
0.41
0.5
-15.78
-5.91
-2.88
-0.48
2.63
0.08
2.98

>  <PUBCHEM_SHAPE_SELFOVERLAP>
619.593

>  <PUBCHEM_SHAPE_VOLUME>
213.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
