9964407
  -OEChem-09042104293D

 33 32  0     1  0  0  0  0  0999 V2000
    5.0073   -1.8318    0.5385 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    0.2563    0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    2.1871   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    0.4104   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916   -0.5537    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692   -0.1586    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499    0.0063   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    0.8465    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206    0.2867    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   -0.9572   -0.1204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4770   -0.9575    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    1.0425    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -0.5770   -1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    1.3401    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103    0.6748   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -0.8014    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049   -1.4920   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -1.0777   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -0.4489    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309    0.9625    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501    0.2023   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    1.1210   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    1.7488    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.0241    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    0.9903    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -1.6581   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4391   -0.5401   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -1.9162   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5226   -1.1446    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    0.1412   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -0.1229   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650   -1.4583   -2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -2.1314    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9964407

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
140
89
220
764
730
33
559
48
471
58
173
828
2
713
400
619
5
233
57
181
9
528
678
646
114
331
694
34
420
43
683
62
387
517
42
26
566
7
309
139
593
97
384
418
155
115
738
481
4
490
601
414
720
361
796
3
652
15
398
685
20
434
184
6
455
213
769
827
372
23
125
84
109
27
399
501
281
46
8
189
266
644
80
608
767
267
250
668
17
816
567
382
44
510
227
56
138
253
809
32
154
40
457
170
135
708
659
681
11
110
378
100
52
199
826
584
65
90
54
67
124
76
588
850
394
102
222
260
243
815
94
96
461

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
10 0.23
12 0.66
2 -0.43
3 -0.57
33 0.18
8 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 3 acceptor
4 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00980B7700000001

> <PUBCHEM_MMFF94_ENERGY>
8.3355

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 13326565259881993506
11128504 68 16153431661937080247
117890 112 9943532916665295923
11858739 19 17847063259947577469
13533116 47 18131068255367650907
13690532 89 18411417289095203458
14123238 8 8574712399691673707
14252887 29 17561084662266881870
14366163 111 14273458088893845566
14455015 7 18334018298241076363
14528608 73 12540699236497117843
15048467 5 8718826496682676339
15242439 84 17749106699582156827
15477762 27 18410575080932717992
17834072 8 18260822684061957885
17844677 252 18408608067674115445
20369508 70 18408036308525992248
20621476 30 18265892652690951039
20621476 38 18412544332344866895
20621476 8 18335415739635335741
20645477 70 18413109476166181382
20671657 53 18408887313193527896
212847 35 7925910374955331038
21354914 88 18059858354872333087
22224240 67 17060323129742094498
23402539 116 17275098428234288065
32948 21 17895188862098970501
42 15 17632859715600988929
465052 167 18412830187322933047
522135 26 18260267464474747100
5374978 207 16056880242903225795
542803 24 13984658144956200653
57483677 66 18342173401886099679
59682541 35 18342443847961885994

> <PUBCHEM_SHAPE_MULTIPOLES>
259.64
14.2
1.55
0.91
17.16
0.24
0.27
-7.79
0.57
-1.73
-0.1
-1
-0.12
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.332

> <PUBCHEM_SHAPE_VOLUME>
169.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$