63402697
  -OEChem-05052406523D

 41 40  0     1  0  0  0  0  0999 V2000
   -1.3765    2.4651   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181    1.7384    1.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -1.0926   -0.1811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9814    0.1538    0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9785   -0.9334    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    0.0863    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -2.4756    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.1120   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -0.1598    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810    0.0996   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    1.5148    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -2.7835    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -1.2255   -2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    1.2512   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    1.2491   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -1.0416   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945   -0.7808    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -1.9057    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    0.0974    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    1.0305   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -2.5849   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -3.2457   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    0.8583   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264    0.4410   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -0.1088    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109    0.5655    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -1.1604    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    0.1861   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -0.8385   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -2.7625    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -3.7860    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -2.0769    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -2.0338   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840   -1.1395   -3.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -1.5169   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.1715    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    2.2082   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    1.3561   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    2.0817   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    0.3187   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    3.3233    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 41  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63402697

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
92
285
543
20
330
35
560
455
146
224
123
578
372
119
162
23
421
2
152
16
134
517
32
264
28
306
340
107
239
60
24
512
416
76
132
390
103
48
213
145
442
262
345
29
4
322
294
33
514
79
85
72
116
451
315
155
113
217
42
220
50
82
506
96
15
13
95
153
3
332
327
579
74
200
427
8
83
98
216
367
12
9
17
171
18
304
39
502
498
11
309

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
11 0.66
2 -0.57
4 0.06
41 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 12 hydrophobe
1 13 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 1 2 11 anion
5 3 4 5 7 8 hydrophobe
5 3 6 7 10 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03C772C900000001

> <PUBCHEM_MMFF94_ENERGY>
26.374

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.765

> <PUBCHEM_SHAPE_FINGERPRINT>
13214271 11 18339088176342154137
13296909 8 13840252710989936119
13380536 55 18265328400412054732
14614273 12 18335702706572561997
14787075 74 18196382643714416235
15775835 57 18272939310188785380
16945 1 18336528500176890535
18186145 218 18335425673266982982
20300324 65 17917432081313677700
20510252 161 18120100734698061154
21524375 3 18410863165927420266
228727 97 18272078422627792039
23402539 116 18270962465876162444
23419403 2 17475226281386469383
23557571 272 17983313787315789646
305870 269 18261396590255339994
353137 74 18412822490746390852
4175511 71 17400931795334633722
6992083 37 17262420817809352107
81228 2 17541659860632006234

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.19
2.64
1.53
7.06
1.08
0.33
-3.04
1.65
0.71
-0.92
-1.21
0.26
-1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
553.042

> <PUBCHEM_SHAPE_VOLUME>
185.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$