57412020
  -OEChem-04252422573D

 30 32  0     0  0  0  0  0  0999 V2000
   -3.5285    1.8743   -0.3904 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -2.0773   -0.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663   -0.3498    0.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    0.1974    0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476    0.7030    0.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    0.4991   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   -0.6026    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179   -0.8383   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    0.4019   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -1.8443    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -1.9481    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -0.9684   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952    0.9126   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    0.3676    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2371    1.5352   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -0.7114   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    1.6142    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719   -0.4933   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    1.7283    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    1.2794   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -2.7173    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -2.9141    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661    1.0408    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3012    2.3439    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4746    1.9407   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0054    0.7963    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -1.7136   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    2.4779    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -1.3015   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    2.6789    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57412020

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 -0.15
11 -0.15
12 0.54
13 0.2
14 0.12
15 0.18
16 -0.15
17 -0.15
18 0.16
19 0.16
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.55
5 -0.62
6 0.04
7 0.23
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 3 6 7 13 rings
6 5 14 16 17 18 19 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
036C09B400000001

> <PUBCHEM_MMFF94_ENERGY>
52.1362

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.593

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113902688367094456
10014705 185 18411699911150000323
10411042 1 17688593084257533275
11595378 159 16805591530491499396
12107183 9 17756979022242685282
12236239 1 17385444332058773518
12390115 104 18269567031234404521
12403259 415 18129942402926981640
12596602 18 16081095908479263200
13081056 2 18411419509762210900
13214271 11 18410011074317264695
13402501 40 18411134727618964981
13785724 45 17834109741779244522
14251764 18 18260261959065139066
14341114 176 18408047307689577080
14350574 20 10375865282115218179
14528608 73 18272928336494388967
15042514 8 18118129301860381083
15196674 1 18411136965201292058
15501527 16 18410295804905357993
17834072 8 18273221881036024726
17980427 23 18041564749208137911
19784866 170 18260831492522994939
200 152 17418093226049718147
20281389 69 18259982660761556773
20281475 54 9151175380476930054
20645477 56 18335140873700624967
20645477 70 17489316244061005942
21033648 29 18200583821894041416
21065198 57 18337391647143889378
21236236 1 18340485664506871887
21279426 13 18196655094912123164
22224240 67 18261117349284135377
23198884 109 16559033775141360921
23227448 37 18340767143234795991
23402539 116 18412820300613711607
23402655 69 18131630071323098743
23559900 14 18341894095767269970
2838139 119 18340761559972879669
2916195 48 18408885127239394329
293599 30 18409729539300416145
3004659 81 18335423431637036430
335352 9 18411982434673887502
34934 24 18410007724232256583
351380 180 18342457058278720836
3545911 37 18409451366599655220
4073 2 18041002895014935994
4214541 1 18410012160727446224
465052 167 11241972564298689728
495365 180 17346306138359244114
5104073 3 18334012795897509770
59682541 35 18260842501563476985
59682541 52 17130998563799885556
5969126 39 18197493142444224015
59755656 215 18339648837189056222
59755656 520 18260261949647562031
633830 44 18334570291727852022
77779 3 18409449232623433746

> <PUBCHEM_SHAPE_MULTIPOLES>
374.05
13.95
2.09
0.66
3.7
0.18
0
-7.28
-0.37
-0.59
-0.07
-0.02
-0.01
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.218

> <PUBCHEM_SHAPE_VOLUME>
207

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$