61102574
  -OEChem-04192419203D

 36 37  0     0  0  0  0  0  0999 V2000
    2.3545   -1.6893    1.1190 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6233   -0.3208    0.2972 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    2.7195   -0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182    0.7010    0.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -2.1527   -0.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204    0.8990    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    1.0827   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   -0.0952    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990    1.5820   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    2.1268   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -0.2882   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    0.1384    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    1.9760    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123   -0.7659   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    2.3603   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684    1.3663    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163    1.4985    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    0.1275    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -2.6417   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -4.0378   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -4.5864   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -0.1973    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    2.9544   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   -1.0095   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -0.6224    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    3.0476    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512    3.3164   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8382    1.5484   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9371    2.1935    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -2.1347   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -2.6737   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992   -2.8010   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087   -2.4983    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364   -4.6502    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -4.0285   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -5.6109   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61102574

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
48
37
65
42
44
61
45
17
57
19
49
58
27
8
32
50
68
53
62
66
75
54
22
25
36
76
73
69
74
24
67
14
29
71
10
64
38
46
23
6
59
33
77
26
2
51
5
72
15
7
41
3
16
60
55
70
18
31
21
63
39
12
30
56
35
52
43
47
9
34
4
20
40
11
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.33
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 0.19
19 0.37
2 -0.19
20 -0.29
21 -0.3
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
32 0.4
33 0.4
34 0.15
35 0.15
36 0.15
4 -0.55
5 -0.9
6 0.12
7 0.09
8 0.1
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 21 hydrophobe
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 6 8 10 12 15 16 rings
6 7 11 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03A459EE00000001

> <PUBCHEM_MMFF94_ENERGY>
69.371

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18337390538620489819
11578080 2 16734940126194871750
12107183 9 17621890786040065905
12839892 36 18338499886139904010
13533116 47 18129655297670216721
138480 1 17979073782511002542
14178342 30 18124021344165481160
14617045 38 18411708694447843427
14790565 3 18338240491374349068
14863182 85 18335148587509322606
15196674 1 18335700572052826696
17492 89 18266459811126149475
1813 80 17168153299565143709
18681886 176 18335699499081603848
19591789 44 18339359772889010662
19930381 70 18193838146153759995
20645477 70 18334572412850560144
21033648 29 13470407721639201403
21197605 99 18118694441993909635
21267235 1 18335146400907154321
21421861 104 18189898608675367784
21673915 165 18410572915741556762
23559900 14 18195521493880790666
239999 70 18343027683707926668
3117164 225 17765732225985843201
33824 294 18408603656483765552
338550 245 18410014360183511238
3421961 26 18123749755939773818
4214541 1 18408602561135944177
4280585 95 17834114139867777830
5104073 3 18408321090148220696
5486654 2 18339083821430581980
6433294 58 18267306417514773270
6823239 73 18199473151962562854
7364860 26 18338797793687758520
8272917 22 18411140190853626132
9709674 26 18334580096679064683

> <PUBCHEM_SHAPE_MULTIPOLES>
412.91
9.71
4.6
0.78
6.76
6.23
0.07
-2.67
1.04
-3.41
-1.22
-0.32
0.17
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.11

> <PUBCHEM_SHAPE_VOLUME>
236.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$